lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XJHMCPFZQMVQJB-OMMZMKQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 735.01, ALogP 3.11, HBA 8, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: FHNNETCMANTKTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 399.92, ALogP 3.81, HBA 4, HBD 1, PSA 58.8, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: BUPWFKLTAPZHIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 413.95, ALogP 4.25, HBA 4, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)NCc1ccc(OP(=O)(O)O)cc1
InChIKey: OJGGZVLDGHDLDX-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [125I]phosphopeptide binding to Src SH2 domain.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 513.53, ALogP 3.01, HBA 5, HBD 5, PSA 165.5, QED 0.25
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1
InChIKey: HZRCZFGJFFPTAI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.45, ALogP 4.6, HBA 2, HBD 2, PSA 68.68, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Br)cc1
InChIKey: APNOLVYKRWUIRX-NSHDSACASA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.3, ALogP 2.73, HBA 3, HBD 5, PSA 120.1, QED 0.37
Compound (SMILES): COCc1ccc(-c2nn(Cc3ccccc3)c3cc(C)ccc23)o1
InChIKey: SNSGHNCWTUSZPE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 332.4, ALogP 4.8, HBA 4, HBD 0, PSA 40.19, QED 0.53
Compound (SMILES): CCCCCCCC[C@@H]1C[C@@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: WGKRHPJCQPXIJK-RPWUZVMVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 431.66, ALogP 7.13, HBA 3, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): CCCCCCC(=O)CCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: NOEHSOXICUQDMS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.63, ALogP 6.46, HBA 4, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CC(C)CCN1CCc2c(Br)cc3nc(O)c(O)nc3c2C1
InChIKey: NZJUQOAVHJUPHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.26, ALogP 3.21, HBA 5, HBD 2, PSA 69.48, QED 0.87
Compound (SMILES): CCC(C)N1CCc2c(Br)cc3nc(O)c(O)nc3c2C1
InChIKey: JLUIVZIFGHVQKL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 2.96, HBA 5, HBD 2, PSA 69.48, QED 0.87
Compound (SMILES): C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2ccccc2c1
InChIKey: BIVHPZLZDZBHDL-AWEZNQCLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.46, ALogP 3.12, HBA 3, HBD 5, PSA 120.1, QED 0.33
Compound (SMILES): CCOC(=O)CCN(CC1CC1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: GQJHNLAPADDXSE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 420.51, ALogP 1.77, HBA 6, HBD 2, PSA 129.47, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)CN1CC(O)CNC(=O)[C@@H]1N[C@@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: LCVYCCGSRMTKOI-PXYBUIOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 682.89, ALogP 0.67, HBA 9, HBD 7, PSA 172.13, QED 0.16
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIKey: IJYZMCPKJNTQOS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 550.62, ALogP 5.01, HBA 5, HBD 6, PSA 158.43, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(F)c(F)c1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: BQAUKCBBJQOXNR-ODNGPVGPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 564.68, ALogP 3.99, HBA 4, HBD 2, PSA 95.74, QED 0.34
Compound (SMILES): CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: NHBJGAPSMJFRON-YCGZWQSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.73, ALogP 3.77, HBA 5, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C1N(C[C@H](O)CNC(=O)[C@@H]2N[C@@H](C(NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C
InChIKey: FPOGADOXSWEXEE-MKFOZSQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 741.04, ALogP 3.16, HBA 9, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Cc2ccccc2)cc1
InChIKey: UNLUMTYIPYQZRK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.52, ALogP 3.56, HBA 3, HBD 5, PSA 120.1, QED 0.28
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccccc2)cc1
InChIKey: QQCQTZMFSIPMBC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.5, ALogP 3.76, HBA 4, HBD 5, PSA 129.33, QED 0.27
Compound (SMILES): CCN1CCc2c([N+](=O)[O-])cc3nc(O)c(O)nc3c2C1
InChIKey: DWEFIBGLGPTBOX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.28, ALogP 1.33, HBA 7, HBD 2, PSA 112.62, QED 0.63
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NS(=O)(=O)Cc1ccccc1
InChIKey: UWOLGNVHETVCHA-FTJBHMTQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 618.59, ALogP 3.93, HBA 6, HBD 3, PSA 134.49, QED 0.32
Compound (SMILES): Nc1nc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)NS(=O)(=O)Cc2ccccc2)cs1
InChIKey: PZYHGMLSFGSYMS-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 596.56, ALogP 3.37, HBA 7, HBD 3, PSA 134.49, QED 0.33
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIKey: RJSWYMPJCFDFTK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta
Measurement: Kd = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 443.51, ALogP 4.14, HBA 7, HBD 2, PSA 120.78, QED 0.4
Compound (SMILES): CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)O
InChIKey: ZJONKXVVDYTTBD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 429.48, ALogP 3.75, HBA 7, HBD 2, PSA 120.78, QED 0.43
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2cccc(Oc3ccccc3)c2)cc1
InChIKey: LWRRCCZYPCEPTK-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 550.62, ALogP 5.01, HBA 5, HBD 6, PSA 158.43, QED 0.12
Compound (SMILES): C[C@@H](O)CNC(=O)[C@@H](Cc1ccc(F)cc1)N(C)C(=O)[C@@H](CC1=CCC(c2ccccc2)C=C1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: ORUIITFKECREJK-YBTUSNJDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 618.79, ALogP 4.26, HBA 5, HBD 3, PSA 115.97, QED 0.27
Compound (SMILES): C=CCN(C(=O)c1cc(C)cc(OCCCON=C(N)N)c1)C1CCCCC1
InChIKey: WYCUCFLYNKXLJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.51, ALogP 2.93, HBA 4, HBD 2, PSA 103.17, QED 0.21
Compound (SMILES): CCC(C)n1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1OC
InChIKey: WKDFZLJOXQLYJI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.8, ALogP 6.73, HBA 3, HBD 0, PSA 27.05, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](Cc1ccc(I)cc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: LDZXZPPOLPRETN-ODNGPVGPSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.59, ALogP 4.31, HBA 4, HBD 2, PSA 95.74, QED 0.24
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: OILIMWPRFSABJZ-ORYCTFIOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 554.74, ALogP 4.22, HBA 4, HBD 2, PSA 95.74, QED 0.33
Compound (SMILES): CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: YPQFZEWXZJFGOG-RSLKIUNKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 783.03, ALogP 0.57, HBA 10, HBD 8, PSA 198.66, QED 0.11
Compound (SMILES): COc1ccc(Br)cc1CCc1ccccc1-c1nc(C(C)C)cn1C
InChIKey: SVGLNUJEHGSROB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.36, ALogP 5.77, HBA 3, HBD 0, PSA 27.05, QED 0.51
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
InChIKey: UEJZUSCGOOMJMF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 490.65, ALogP 5.18, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)NCCO
InChIKey: GBQSRUAXKWJYGA-RKMLUMNZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 339.52, ALogP 3.88, HBA 3, HBD 3, PSA 69.56, QED 0.3
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCCBr)c2)[C@H]1O
InChIKey: OBLAERGBIUYKNO-FQLXRVMXSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 622.67, ALogP 6.16, HBA 5, HBD 3, PSA 98.74, QED 0.18
Compound (SMILES): CCc1cn(C)c(-c2ccccc2CCc2cc(Br)ccc2OC)n1
InChIKey: PGLDPHXZBJMROJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.33, ALogP 5.21, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCCCCC(N)=O)C2CCCCC2)c1
InChIKey: LKQKSABBYXXIAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.61, ALogP 2.79, HBA 5, HBD 3, PSA 146.26, QED 0.17
Compound (SMILES): CCN(C(=O)c1cc(C)cc(OCCCON=C(N)N)c1)C1CCCCC1
InChIKey: IZEIMEVQDCNKKC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.5, ALogP 2.76, HBA 4, HBD 2, PSA 103.17, QED 0.3
Compound (SMILES): CCC(C)CN1CCc2c(Br)cc3nc(O)c(O)nc3c2C1
InChIKey: YZNGBSJDRHHBLM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.26, ALogP 3.21, HBA 5, HBD 2, PSA 69.48, QED 0.87
Compound (SMILES): CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC12CCCCC2
InChIKey: FHQBYLLIOWHKRH-KQWNVCNZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiotensin to Angiotensin II receptor, type 1 in bovine adrenal cortex membrane.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.56, ALogP 4.66, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): OCc1ccc(-c2nn(-c3ccccc3)c3ccccc23)o1
InChIKey: NWEZIGFGYORHCZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 290.32, ALogP 3.78, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): COc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1
InChIKey: XTKHFAZZIYHRDV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 334.38, ALogP 3.85, HBA 5, HBD 1, PSA 60.42, QED 0.6
Compound (SMILES): CN1CCc2cccc(Cl)c2CC1
InChIKey: RSRUDTPYRBLHEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 195.69, ALogP 2.37, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cn1ccnc1-c1cccc(Cl)c1CCc1cc(Br)ccc1O
InChIKey: GUQSGMLUEQYSIK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.7, ALogP 4.99, HBA 3, HBD 1, PSA 38.05, QED 0.68
Compound (SMILES): CC1(C)S[C@H](C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](Cc1ccccc1)[C@H](O)CC(=O)NCc1ccccc1
InChIKey: RNBNABRBLMLESP-UOLJKGQGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 721.92, ALogP 3.63, HBA 7, HBD 6, PSA 148.66, QED 0.1
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C34CCN(CC3)CC4)cc2)c1
InChIKey: XPAAQZAJSPETQO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 415.58, ALogP 4.86, HBA 3, HBD 1, PSA 56.13, QED 0.66
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: PVDTVYASYPQHGI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 389.54, ALogP 4.59, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
InChIKey: OHLFRZINSRPHFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 428.5, ALogP 4.43, HBA 6, HBD 2, PSA 107.89, QED 0.41
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIKey: WKDSOFLIZLFPJH-LITSAYRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 571.72, ALogP 4.61, HBA 6, HBD 3, PSA 126.65, QED 0.36
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(O)cc2)[C@H]1O
InChIKey: RJEHRPZAQZYFIL-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 460.64, ALogP 4.36, HBA 5, HBD 3, PSA 89.87, QED 0.54
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OC)cc2)[C@H]1O
InChIKey: WVQLVOSWPXPLRD-JWQCQUIFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.67, ALogP 4.67, HBA 5, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O
InChIKey: STEYOPYSZKLUJY-DNQXCXABSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: In vitro inhibitory activity against uptake of [14C]taurocholate in baby hamster kidney cells transfected with cDNA from human Apical Sodium-Codependent Bile Acid Transporter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.66, ALogP 4.24, HBA 5, HBD 3, PSA 95.66, QED 0.51
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1
InChIKey: YMDHLHZVVIBPIA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.53, ALogP 4.5, HBA 3, HBD 2, PSA 64.92, QED 0.69
Compound (SMILES): CCC(C)CN1CCc2c(ccc3nc(O)c(O)nc23)C1
InChIKey: OOZFQAKMMOARLV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.36, ALogP 2.45, HBA 5, HBD 2, PSA 69.48, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)c2ccncc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: NJKYQJPDCBMRCI-SBRZTDQMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1562.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](NC=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: WQMPBEXXBYBXJU-LGEBGLOMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1546.24
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)N(C)C=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: IMXARGZBPGLZSD-ZDZVPBNWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of binding of radiolabeled histrelin to Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary gland membranes
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1560.27
Compound (SMILES): COCc1ccc(-c2nn(Cc3ccccc3)c3cc(F)ccc23)o1
InChIKey: SSMJCUHCELTDCC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from platelets
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 336.37, ALogP 4.63, HBA 4, HBD 0, PSA 40.19, QED 0.53
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccsc2)CC2CC2)c1
InChIKey: WFPRNZORFKQBGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.55, ALogP 3.08, HBA 5, HBD 2, PSA 103.17, QED 0.25
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of NG-([2,3-3H]propionyl)-BIBP-3226 from NPY Y1 receptor in human SK-N-MC cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.58, ALogP 2.38, HBA 4, HBD 5, PSA 142.83, QED 0.17
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](COCc1ccccc1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: XWYYKUODLCJVGU-CHPXNICDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.66, ALogP 2.53, HBA 5, HBD 2, PSA 104.97, QED 0.4
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NCCO
InChIKey: MRNMGNVOYBTKOE-UHGFVZJOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: MBNNWXNLRFIFNA-XYOZOUKRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)C1N(C[C@@H](O)CNC(=O)[C@@H]2N[C@@H](C(NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C(C)(C)SC1(C)C
InChIKey: FPOGADOXSWEXEE-UECIDJMMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 741.04, ALogP 3.16, HBA 9, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1N(CC(O)CNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)CSC1(C)C
InChIKey: OCKSKYXTONTLTR-LCEWDEQFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV proteinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 712.98, ALogP 2.39, HBA 9, HBD 6, PSA 151.9, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1)C(c1ccccc1)c1ccccc1
InChIKey: FSPMPGPDTBXDDA-RPLLCQBOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 543.67, ALogP 4, HBA 6, HBD 3, PSA 126.65, QED 0.39
Compound (SMILES): COc1ccc(Br)cc1CCc1ccccc1-c1nc(C)cn1C
InChIKey: PJLYEZNPARMGLL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.31, ALogP 4.95, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CCc1cnc(-c2ccccc2CCc2cc(Br)ccc2OC)n1C
InChIKey: DRSCYOJTGRRWIS-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro binding affinity towards melanocortin 4 receptor.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 399.33, ALogP 5.21, HBA 3, HBD 0, PSA 27.05, QED 0.57
Compound (SMILES): CCCCC/C=C\C=C\C(O)C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: MBNNWXNLRFIFNA-RLZWZWKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCC1CCCN(CCCc2ccccc2)C1
InChIKey: KTFDVFAZYXCZBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 394.52, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
InChIKey: QBNJJQBEAIGWTA-JYFHCDHNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 471.61, ALogP 3.05, HBA 5, HBD 3, PSA 114.34, QED 0.49
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncncc1C(=O)O
InChIKey: AHZXSVWCNDLJER-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta
Measurement: Kd = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 429.48, ALogP 3.83, HBA 7, HBD 2, PSA 120.78, QED 0.41
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ccc1C(=O)O
InChIKey: ZJSMWZXSSHENTD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 8.08-8.22
Measurement: Kd = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 442.52, ALogP 4.74, HBA 6, HBD 2, PSA 107.89, QED 0.39
Compound (SMILES): Clc1ccc(OCc2c(CN3CCC(N4CCCCC4)CC3)c3ccccc3n2CCN2CCCCC2)cc1
InChIKey: RZOMPVHKLSITDV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity for Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 549.2, ALogP 6.81, HBA 5, HBD 0, PSA 23.88, QED 0.29
Compound (SMILES): CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1cccc2ccccc12)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CCCO1
InChIKey: QRKMAIWQNUXEDA-CJLITUQLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 598.79, ALogP 4.26, HBA 5, HBD 2, PSA 104.97, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(N)n1)C(c1ccccc1)c1ccccc1
InChIKey: ZYDZQUONGVZJLJ-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human thrombin(IIa)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 549.7, ALogP 4.06, HBA 7, HBD 3, PSA 126.65, QED 0.39
Compound (SMILES): CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: TWXYXCQOGPSRAK-LJQANCHMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 3.63, HBA 4, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: NKLLJHHXLIXFBM-CYBMUJFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X in a purified enzyme system
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.87, ALogP 2.85, HBA 4, HBD 3, PSA 99.77, QED 0.7
Compound (SMILES): CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: SRDAATFQYBQFIF-AHMTVRDPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NCCO
InChIKey: MRNMGNVOYBTKOE-CGVLYMEPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 1 in the presence of PMSF
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.54, ALogP 4.21, HBA 3, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): O=c1ccc2ccc(CNCCNc3ccccc3)cc2o1
InChIKey: RNNKCHJUBXFBQB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 294.35, ALogP 2.99, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2CCCN2CCCCC2)cc1
InChIKey: SGZMYPDLACFIAW-RBBKRZOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 385.53, ALogP 4.96, HBA 5, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)C1c1ccccc1C(F)(F)F
InChIKey: IEWMHZPNNRJVRZ-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H](+)-PN200-110 binding to L-type calcium channel 1,4-DHP binding site of rat ventricular myocytes
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 525.63, ALogP 5.7, HBA 5, HBD 1, PSA 64.63, QED 0.22
Compound (SMILES): CN1CCc2c(c([N+](=O)[O-])cc3nc(O)c(O)nc23)C1
InChIKey: GFBKEXLXXAYEAN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for N-methyl-D-aspartate glutamate receptor 1 in rat brain synaptic membranes, using [3H]glycine as radioligand
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 276.25, ALogP 0.94, HBA 7, HBD 2, PSA 112.62, QED 0.59
Compound (SMILES): CN(C(=O)/C=C/CC(C)(C)N)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCC1CCCO1
InChIKey: RZBXAFOFICUSBO-QBJYBSHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 598.79, ALogP 4.26, HBA 5, HBD 2, PSA 104.97, QED 0.29
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)ccc1Cl
InChIKey: FTZLMZGSZMKQFI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.9, ALogP 1.86, HBA 9, HBD 3, PSA 171.77, QED 0.37
Compound (SMILES): CCCN(Cc1ccc(F)cc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: SLAOETICSPJUSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.5, ALogP 3.16, HBA 4, HBD 2, PSA 103.17, QED 0.25
Compound (SMILES): CCCN(Cc1cccnc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: ZHBBADJATDBPRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.5, ALogP 2.42, HBA 5, HBD 2, PSA 116.06, QED 0.26
Compound (SMILES): Cc1ccc(NCCNCc2ccc3ccc(=O)oc3c2)cc1
InChIKey: NIOLUOYPMLYKGG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 3.3, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): O=c1ccc2cc(CNCCNc3ccccc3)ccc2o1
InChIKey: QNIJRVDPYPXNOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 294.35, ALogP 2.99, HBA 4, HBD 2, PSA 54.27, QED 0.54
Compound (SMILES): O=c1ccc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2o1
InChIKey: QOHYXHDSILDRGN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.42, ALogP 3.11, HBA 4, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): CC(C)N1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4cc(Cl)ccc34)CC2)C1=O
InChIKey: NIMNILHFXBBMBV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.03, ALogP 5.75, HBA 3, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): O=C(OCC1CCCN(CCCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIKey: XHLFIAOBGYMSRR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human nAChR alpha4/beta2 receptor expressed in HEK ts201 cells assessed as calcium accumulation by fluorescence analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.46, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCN(CCNc1ccccc1)Cc1ccc2ccc(=O)oc2c1
InChIKey: HMKRFFICSFXCEM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.41, ALogP 3.73, HBA 4, HBD 1, PSA 45.48, QED 0.67
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIKey: ZBVOLZZIEIPJDF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 436.41, ALogP 2.01, HBA 9, HBD 2, PSA 145.06, QED 0.49
Compound (SMILES): O=c1ccc2ccc(CNCCOc3ccccc3)cc2o1
InChIKey: SKMZPYFUIDSDIG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 295.34, ALogP 2.96, HBA 4, HBD 1, PSA 51.47, QED 0.56
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)ccc1Cl
InChIKey: FQOXOHNGEPIOGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 487.9, ALogP 2.6, HBA 8, HBD 3, PSA 158.88, QED 0.36
Compound (SMILES): NCc1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: MZXKQJSAWMHEEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.5, ALogP 1.69, HBA 8, HBD 3, PSA 158.88, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cncc(-c2ccccc2)c1
InChIKey: JIGGOBDMVDMNHC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.4, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): CC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIKey: LCQPWZBJVYXVRQ-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X in a purified enzyme system
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.89, ALogP 3.24, HBA 4, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): CCC/C(=N\OCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: CARUBENMPHPZTJ-QCWLDUFUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Peroxisome proliferator activated receptor gamma agonistic activity in HepG2 cells.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.61, ALogP 5.85, HBA 6, HBD 1, PSA 76.99, QED 0.21
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(C3=CCNCC3)cc2)cc1
InChIKey: IVTZIFNECBQKHV-LOSJGSFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 417.53, ALogP 5.44, HBA 5, HBD 3, PSA 61.72, QED 0.53
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(N3CCNCC3)cc2)cc1
InChIKey: ODYADVKZTZANGH-BJKOFHAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 420.53, ALogP 4.47, HBA 6, HBD 3, PSA 64.96, QED 0.58
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: FEARCXYRCLNTRM-JGDYFIEFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 433.63, ALogP 6.03, HBA 4, HBD 3, PSA 78.79, QED 0.2
Compound (SMILES): CCN(CCNCc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIKey: IGNDNZAAENLJKA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.41, ALogP 3.41, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): O=c1ccc2ccc(CNCCCNc3ccccc3)cc2o1
InChIKey: RCPINFKHJRIEQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity using [3H]spiperone displacement from cloned human Dopamine receptor D4.2 expressed in CHO-K1 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 308.38, ALogP 3.38, HBA 4, HBD 2, PSA 54.27, QED 0.52
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: QCZGUQGVICOTKX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: In vitro inhibitory activity against human cathepsin K, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 273.34, ALogP 1.47, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): CCCN(Cc1nccs1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: BQSMGRWDBNUVSH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 405.52, ALogP 2.48, HBA 6, HBD 2, PSA 116.06, QED 0.26
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccncc2)CC2CC2)c1
InChIKey: AOSOZFAWEJOEPZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.51, ALogP 2.42, HBA 5, HBD 2, PSA 116.06, QED 0.25
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: VZOGQJOJGLRGLO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 476.48, ALogP 1.95, HBA 10, HBD 3, PSA 184.91, QED 0.34
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1Cl
InChIKey: QMMUJZDADCOXQQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human purified factor Xa
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 469.91, ALogP 2.46, HBA 8, HBD 3, PSA 158.88, QED 0.38
Compound (SMILES): CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCON=C(N)N)c1
InChIKey: CJIJRVWYBKLSFM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.56, ALogP 2.96, HBA 6, HBD 2, PSA 116.31, QED 0.22
Compound (SMILES): COC(=O)c1cc(C(C)NC(=O)CNC(=O)Nc2ccc(C(=N)N)cc2)ccc1OCc1ccccc1
InChIKey: ILFVJSGGVQDQIN-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: In vitro inhibition of human coagulation factor VIIa
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.56, ALogP 3.34, HBA 6, HBD 5, PSA 155.63, QED 0.16
Compound (SMILES): C[C@H](O)CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: ZESPOUYGJAIUGX-WBJDZRKNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 578.78, ALogP 3.52, HBA 6, HBD 3, PSA 115.97, QED 0.27
Compound (SMILES): N=C(N)NCCOc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCRUFWDIRARGLM-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human recombinant alpha-v beta-3 receptor
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 449.49, ALogP -0.29, HBA 6, HBD 6, PSA 183.7, QED 0.15
Compound (SMILES): COc1cc(CNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIKey: IQYYVVNVFYOUED-DUGVUEAASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 stably transfected in HEK293 cells assessed as increase in calcium influx in presence of ionomycin by Fluo-4-AM dye based spectrofluorimetric method
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 591.88, ALogP 8.04, HBA 4, HBD 3, PSA 78.79, QED 0.31