lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: VXWVOGOGAPMUJP-WJNSJRFASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1350.97
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: REHYWWHJGSBMJF-RCZYUCKBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1365
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: UAPMBCHIQYJZCL-NNDMUCPZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1379.97
Compound (SMILES): CCCCC1C[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)NC(=O)[C@@H](C)NC(=O)C[C@H](NC(C)=O)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N1
InChIKey: WAIMEAKWTHZYCJ-CGVIWPOOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1450.11
Compound (SMILES): CCCCC1C[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)NC(=O)CNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N1
InChIKey: NNSBRWRKXSCSQU-HDALHJNZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 1450.11
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: ATXBPKZAHVNQKF-CZNKSKAUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1408.03
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: RXCPTFUMTRZFNI-RCZYUCKBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1408.03
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: BGNYNRYIUQDATD-UHJAZGGOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1323.95
Compound (SMILES): CC(=O)N[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: DDTGEGDPEMVSGR-CHVMHGGXSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK293
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1408.03
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UBYCQDQMAPLPFV-GXLHPBMZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1123.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: UKJDXTBPSVNDKD-FEZGEENCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1396.59
Compound (SMILES): CCCC[C@@H]1NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UBYCQDQMAPLPFV-SFCHHLFRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1123.33
Compound (SMILES): CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MNVKKXLKMFBLDC-FSKBPFFQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1415.6
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCNC(=O)CNC(=O)CC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2
InChIKey: NOQRSDJNLDNQER-MVZLBHEWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1387.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N2C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)Cc3ccccc32)NC1=O
InChIKey: XHABYRQAORONSG-APERMTBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1697.97
Compound (SMILES): CC(C)(S)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCS)C(N)=O
InChIKey: PAELJQNBIKEVQV-GLXJOHRYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 907.09, ALogP -3.65, HBA 12, HBD 15, PSA 399.58, QED 0.02
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DPHPUTJXYPTOLJ-TWDLZMNVSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1281.37
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCC(C)CC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: WTDQDDQTGSCRJD-WHBMDUIZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to dog renal medullary preparation.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1152.46
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PUFNUZXHMYLIEX-HDHIRVIISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity of compound towards Vasopressin receptor by binding [3H]LVP to dog renal medullary preparation.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1138.43
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CSCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: KFDLTASOKXPTHK-OVKCSXIMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1295.4
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NOPVFRFKBOKXBY-JBSLTYAWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1307.41
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: XZUQZUIOFJUTIH-LRGYJGTCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1277.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: OWBXQNJYCXJMTB-WETWEQLNSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1299.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: PSBVNCFXVBAVPK-LGJWLMJRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor-bound protein 2 (Grb2) SH2 domain binding by ELISA
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1217.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCCN)C(C)C
InChIKey: YFFIKGWBJWHXNP-FKBYEOEOSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibition of plasmin
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 476.62, ALogP 2.28, HBA 6, HBD 4, PSA 139.62, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(N)=O
InChIKey: SLXZORFWQCQUER-ULQDDVLXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Evaluated for the inhibition of trypsin
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 427.55, ALogP 0.2, HBA 5, HBD 5, PSA 159.49, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN
InChIKey: LTUSQXXSNQKQCI-FKBYEOEOSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 476.62, ALogP 2.28, HBA 6, HBD 4, PSA 139.62, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN
InChIKey: BCPAIJNLXQFVAR-VABKMULXSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 490.65, ALogP 2.67, HBA 6, HBD 4, PSA 139.62, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN=C(N)N)C(C)C
InChIKey: PXSWHKUWTQYRPP-ACRUOGEOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Evaluated for the inhibition of trypsin
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 504.63, ALogP 1.21, HBA 6, HBD 5, PSA 178, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCN)C(C)C
InChIKey: RKUCGZWSMBDFMZ-ACRUOGEOSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 462.59, ALogP 1.89, HBA 6, HBD 4, PSA 139.62, QED 0.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CYXSAGYUUKYMRJ-UAMUGELBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Evaluated for binding affinity measured by inhibiting [3H]Boc[Nle28,31]CCK27-33 specific binding to Cholecystokinin receptor in rat pancreas membranes at a KD concentration of 4.4 nM
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1278.45
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: UIVHXYHBMDPWME-DLOVCJGASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Leukocyte Elastase (HLE)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.38, ALogP 0.77, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: FFHMMFXCDAAKNP-YWMPUGAXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1028.23
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: TUYVLHMUEJTDNN-UQBYDPJISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 639.8, ALogP 1.81, HBA 8, HBD 4, PSA 179.56, QED 0.24
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: GSIADAXJIMEBNF-ABSFKKRFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 940.25, ALogP 1.89, HBA 12, HBD 9, PSA 278.96, QED 0.09
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
InChIKey: HAIITWNVASIXME-UIEXKLOXSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1777.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@H](O)CN1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: NAYFYGBWEAVNSM-YQNATFCZSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 652.75, ALogP -0.81, HBA 9, HBD 7, PSA 218.05, QED 0.11
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXRPCYASTSTGKR-LVJKDFONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Effective concentration against mouse Melanocortin 1 receptor
Measurement: EC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1489.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)ON
InChIKey: UKMQKNTZNHDSPD-BJHTYDBZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1588.84
Compound (SMILES): Cc1cc(O)ccc1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZPYMRXNXCMOBIW-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 585.71, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BZLYBGIVFPHHKD-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@H](N)CCCN)C(=O)O1
InChIKey: RQPFLMJGHVWEKS-HCKKGEAPSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1705.03
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-LBLMAVTHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CLVKKUURJFCWPP-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 627.79, ALogP 2.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRIMHILSJHZLCF-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 627.79, ALogP 2.32, HBA 6, HBD 5, PSA 167.85, QED 0.18
Compound (SMILES): CC(C)c1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HYGLBIKRQLUOBU-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 655.84, ALogP 3.44, HBA 6, HBD 5, PSA 167.85, QED 0.18
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BDMYIPNSEIOOMG-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 0.111 nM (pChEMBL 9.960000038146973)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: UINXWQSPCZCPNY-OUCUUVGGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 863, ALogP 0.6, HBA 11, HBD 9, PSA 286.94, QED 0.07
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)cc1O
InChIKey: JKBSAZRICCYEQM-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu-Opioid receptor
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@H](NC(=O)CCCCCNC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)O)C(C)C
InChIKey: CGXLDVLKNGDEKW-GVUBVZJUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS4A binding region of NS3 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2232.82
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(CNCCN)CNCCN)C(C)C)C(N)=O
InChIKey: KQHZZRQJOXXKSD-ASECSDFGSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition of gastrin releasing peptide receptor expressed in human prostate cancer cells
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 1838.16
Compound (SMILES): CSCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(CNCCN)CNCCN)C(C)C)C(N)=O
InChIKey: WPAOEAXJLCSDBY-LVMHIBDPSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Inhibition of gastrin releasing peptide receptor expressed in human prostate cancer cells
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1856.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O
InChIKey: QORXQELQSJVKIL-XLSKZGPMSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of [125 I-Tyr4]BB from human gastrin releasing peptide receptor expressed in PC-3 cell membranes
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1669.89
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@@H](N)CCCN)C(=O)O1
InChIKey: RQPFLMJGHVWEKS-JCDZELNZSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1705.03
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)NCCCC[C@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC2=O)NC(=O)CCO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ACEBGKIPKRNNIW-ZELUCACOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human metastatic breast cancer (MDA-MB-435) cell proliferation
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1422.52
Compound (SMILES): CC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)CSSC[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: IRAHVUBILQLJJK-JBKMEZSRSA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1628.86
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWSUDTBGJHZYGB-OCHAFRJESA-N
Target: Complement C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P01024
Assay: Inhibitory concentration for human complement component C3 activation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1679.91
Compound (SMILES): CCCCC(C)C1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O1
InChIKey: ZKSLFHXTWGEITF-IXWQIEAGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was evaluated for inhibitory activity against cholesteryl ester transfer protein
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.64, ALogP 2.89, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1
InChIKey: DYPMRZHFCFUAIU-XGOFCWKXSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1734.07
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
InChIKey: DYPMRZHFCFUAIU-FEISLUKOSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1734.07
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: CBBAFYRWNJIAKI-QJAPXLAMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.74, ALogP -1.03, HBA 9, HBD 7, PSA 200.98, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)CN1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: JTMPCQOLBYGTCI-DJFCSCDMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 816.96, ALogP -3.45, HBA 11, HBD 10, PSA 327.34, QED 0.05
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: BOWAMPLNHPWOMR-MSSMKGAQSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 931.15, ALogP -1.25, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)CN
InChIKey: WDSMKEVKGIUMDF-IOTWWINZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 688.83, ALogP -0.72, HBA 11, HBD 6, PSA 251.33, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[nH]n1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: VAMMLEKHQBXQFC-WCFSUAHRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 643.79, ALogP 0.17, HBA 9, HBD 5, PSA 208.24, QED 0.17
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1nn[nH]n1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: LMWGIOSTWRBPBD-KHJSCBGHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 3112 nM (pChEMBL 5.510000228881836)
Descriptors: MW 657.82, ALogP 0.56, HBA 9, HBD 5, PSA 208.24, QED 0.17
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)C(=O)C(=O)NC(=O)CN
InChIKey: XKVIDPKRHYYTLN-NWFBNIHCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 823.95, ALogP -0.26, HBA 14, HBD 5, PSA 270.01, QED 0.09
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: RJUXWBNDZWRQEF-HAXVCSLPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 625.77, ALogP 1.13, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[nH]1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: JDKPACVVYSUOMU-REYNVGPASA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory potency against HCV NS3 protease
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 671.84, ALogP 0.95, HBA 9, HBD 5, PSA 208.24, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)CN[C@@H](CCCC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: ATCBKSSHCYLUOD-RNJNEUBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease at pH 6.4, 37 degree C
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 798, ALogP -2.43, HBA 11, HBD 11, PSA 345.41, QED 0.02
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BGQXPCOJBYLICJ-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 495.62, ALogP 0.93, HBA 6, HBD 5, PSA 164.77, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(N)=O
InChIKey: BNLSEGXVNPKOOA-PMACEKPBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 424.5, ALogP 0.43, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: TYUGMMOCSRYPGE-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 505.58, ALogP 1.37, HBA 6, HBD 5, PSA 161.64, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: OALILIXRUGWOJN-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 455.51, ALogP 0.39, HBA 6, HBD 5, PSA 153.19, QED 0.4
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: AFNRQBXHTFGQNH-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 454.53, ALogP -0.21, HBA 6, HBD 5, PSA 158.98, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: WKFRLTWYIUVQOD-YUTFXRPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease was measured at pH 6.4 and 37 degrees C
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 827.03, ALogP -1.42, HBA 12, HBD 9, PSA 287.69, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O)C(C)C
InChIKey: AIWAEWBZDJARBJ-FTBYYYLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 3722.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O)C(C)C
InChIKey: AIWAEWBZDJARBJ-PXUUZXDZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Inhibitory concentration required against human GLP1 receptor expressed in CHO cell membrane homogenates
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 3722.14
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)c1ccccc1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: DJVIUMSUJZRZDJ-RGBYBLEFSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 673.82, ALogP 2.24, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: RVJBUCMHUAHGDW-GOWSVVPHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 653.83, ALogP 1.91, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: GTBJOPZBMTXXNS-TVXYOILYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 655.8, ALogP 0.9, HBA 9, HBD 4, PSA 188.79, QED 0.21
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: JNDNFSGZRXGNJK-DWCTXBLLSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV NS3 protease in the pNA based inhibition assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 653.83, ALogP 1.91, HBA 8, HBD 4, PSA 179.56, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIKey: WGJXGVYVKODORR-JNRWAQIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Compound was evaluated for effective dose against muscular receptor in guinea pig ileum
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 781.98, ALogP 0.88, HBA 9, HBD 7, PSA 243.12, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: JWEUAXYYHBPUQY-GXCCDKSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human histone deacetylase 1 prepared from 293T cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 610.67, ALogP 2.82, HBA 6, HBD 3, PSA 133.91, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)C(F)(F)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IUIMYSRITOISQV-GXCCDKSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human histone deacetylase 1 prepared from 293T cells
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 660.68, ALogP 3.46, HBA 6, HBD 3, PSA 133.91, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O
InChIKey: ZCQUKODSCJWNBV-GXCCDKSUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human histone deacetylase 1 prepared from 293T cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 642.74, ALogP 2.78, HBA 7, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C
InChIKey: IHHUQIMWVQOGAZ-SLFDMOQUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 997.2, ALogP 2.49, HBA 13, HBD 6, PSA 284.89, QED 0.04
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: RXQSVWKAZGXXFY-VKGMDSSZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 884.98, ALogP -0.02, HBA 11, HBD 8, PSA 306.89, QED 0.04
Compound (SMILES): C=CCOC(=O)CNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: PPLWGKCDLKBMIH-ACUVDBNUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 943.02, ALogP -0.48, HBA 13, HBD 8, PSA 333.19, QED 0.03
Compound (SMILES): C=CCOC(=O)CNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: OZJITCMUNMJKCX-ACUVDBNUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1011.91
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: FCJQJIQNIMKZSY-PXQNEPCRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 880.95, ALogP -1.66, HBA 13, HBD 8, PSA 333.19, QED 0.03
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CNC(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C
InChIKey: XAIWSWDAFZANQU-ODNAPOIPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 907.08, ALogP 0.58, HBA 13, HBD 7, PSA 293.68, QED 0.04
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CNC(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C
InChIKey: UCVJSMYZLFLANH-JJAANBCZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 794.86, ALogP -1.94, HBA 11, HBD 9, PSA 315.68, QED 0.04
Compound (SMILES): C=CCNC(=O)C(=O)[C@H](CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C
InChIKey: PWHFVHPHDVFZAZ-ZVUCPCRKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of Hepatitis C virus NS3 serine protease
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 993.17, ALogP 0.85, HBA 15, HBD 6, PSA 311.19, QED 0.03
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: TUXLEAJGNKFQRS-NQERJWCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.51, ALogP 1.42, HBA 5, HBD 4, PSA 132.96, QED 0.54
Compound (SMILES): C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C
InChIKey: PMBQJHSGBORKGP-CTZQYXLCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 482.67, ALogP 3.19, HBA 4, HBD 2, PSA 81.75, QED 0.63
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIKey: NJUHOYLCAHNNLJ-QODFHFCMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 468.64, ALogP 2.84, HBA 4, HBD 3, PSA 90.54, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C
InChIKey: HIHPOLCVAWABTN-KVJIRVJXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to the BIR3 domain of X-linked IAP
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 456.63, ALogP 2.65, HBA 4, HBD 2, PSA 81.75, QED 0.69