lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SQGSMVRFSUZJTG-UBPNEBOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1779.19
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC(Cc2ccccc2)[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BVFFMEGUHCQFCU-CLOBBXFDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1516.82
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MPJPTFGPWWVQDW-NIEAOCCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1490.78
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](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: UFBNSKYNZDUWSN-RZGVDQIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was evaluated for affinity towards human tachykinin NK-1 receptor expressed in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1387.72
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CN)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)N(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KPZUEGTZVHPLBW-ZCWJDUOTSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1816
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: SQRDCEUPOKYEHZ-NWSDFMHHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1283.48
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: QIHKNLDTPMGJPL-UMFIYRSOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 26340 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1212.35
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KCJMELOJLDXZPW-IGHJTHJISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 26660 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1226.38
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](CCCCNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: HAKWWUUGBXULQW-CUBAGAGOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 24750 nM (pChEMBL 4.610000133514404)
Descriptors: MW 1283.48
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](CCCNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: BTPUJDRBRIEYKC-IMJZZGAESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1269.45
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](CCNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: QVCJDGWXMFICIO-LVHVEONVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1255.42
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](CNCc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: RPBUKSSXZOTDHX-IGHJTHJISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1241.4
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2ccc(OS(=O)(=O)O)cc2)NC(=O)[C@@H](N)CC(=O)O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: LMDMWDMOYXZPSU-DVOKCVAOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [111In]DTPA-Glu-Gly-[Tyr27(SO3H)]-CCK8 from human CCK1 receptor expressed in A431 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1136.26
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: KFLVOLBPEGAIIK-WMIMKTLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.83, ALogP 0.51, HBA 9, HBD 7, PSA 222.81, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UIMKLZHPVRXKRP-UBFYEMQFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Binding affinity against rat neurotensin receptor.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 795.03, ALogP 3.39, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): C#CC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN=[N+]=[N-])C(N)=O
InChIKey: QPVYVTBMVCNZLN-CFSPOBQCSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 1065.18
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CN=[N+]=[N-])[C@@H](C)CC)C(N)=O
InChIKey: KGYSBQUGMHROIH-BAEYCUDPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1406.64
Compound (SMILES): C#CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N=[N+]=[N-])c1ccccc1)C(N)=O
InChIKey: CKNKIOGMUNBKNH-FRHXTIEESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 1018.05
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@]1(NC(=O)[C@@H](N)CO)CCc2ccccc2C1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: YXFVZATYJICWAJ-NKQVRVTCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 2213.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AZIATHNYUBCMQG-GIFGIEFFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 891.98, ALogP -2.62, HBA 12, HBD 12, PSA 384.71, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: CKFXGFBSWGOGRU-DOSZAPFBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 935.04, ALogP -0.99, HBA 12, HBD 12, PSA 378.92, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCC[C@H]1C(=O)N1C[C@@H](ON)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UWWKXCTWDRLLID-SGNSKUTMSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1498.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCC[C@H]1C(=O)N1C[C@H](ON)C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: UWWKXCTWDRLLID-OZQAYVCASA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1498.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CCCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(=O)N1CCCC[C@H]1C(=O)N1CC[C@H](ON)[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: WMVGMZYLSWVBQN-KBCOHAMQSA-N
Target: Tumor susceptibility gene 101 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q99816
Assay: Binding affinity to Tsg101
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1498.59
Compound (SMILES): [N-]=[N+]=Nc1ccc(C[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1
InChIKey: QYUDXZCRMFTCQP-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 10 nM (pChEMBL 8)
Descriptors: MW 1101.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: PDLFIYNGGUUVLF-PZYJALBSSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 634.7, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: RMSGXDRLYWKKKP-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1105.22
Compound (SMILES): N#[N+]c1ccc(C[C@H](NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIKey: XPILJWBJBZQBEZ-FDISYFBBSA-O
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1087.23
Compound (SMILES): N#[N+]c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIKey: BPDHQKYOEBXDEC-FDISYFBBSA-O
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1087.23
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: VHKMUWLSRXRPEC-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1075.24
Compound (SMILES): [N-]=[N+]=Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc1
InChIKey: AWFNPGNZBKORSG-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1101.24
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: TUBSMLONMJOAME-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1075.24
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SUEBONSZXJWFIE-FDISYFBBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro 50 % Maximal response in jugular vein expressing B2 receptor
Measurement: ED50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1105.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: HDQKHLOQDCJGIV-HHXUSTKESA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat NMDA NR2A receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 3100.42
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C1CC2(C)c3cc(O)ccc3CC(C2C)N1C)C(N)=O
InChIKey: XDEWTAYBHFQFTJ-LTIKIPGZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Mu opioid receptor agonist activity as inhibition of electrically stimulated mysenteric plexus in guinea pig ileum
Measurement: IC50 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 666.85, ALogP 0.6, HBA 8, HBD 6, PSA 182.96, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: JNMYUIOIISURGX-MFCQPPMASA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3496.09
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: NIAFAWSLDZOGSM-YMGIDZCXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3482.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ZTLJGKCUXALWHR-ZRHVUPJASA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 29.73 nM (pChEMBL 7.53000020980835)
Descriptors: MW 3543.1
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C1Cc2ccccc2C1)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: VUUVMIDUKIKCEU-SOPDNQSPSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 3468.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: MJBJJQRZFRTMTL-ZWKABGBXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 79.34 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3493.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: GUDRCJCMXIBKRI-PSSPOFHCSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 3550.18
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ZFUNKELREJJNGB-USSMKBLBSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 3596.21
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ICRNYXWGRAEVHK-BFPOHHCDSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as effect on human alpha-CGRP-induced cAMP accumulation
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 3650.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)(C)C
InChIKey: NYKMDMQJEKRTID-WLZNGNGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity contractions of electrically stimulated mouse vas deferens was determined
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.17
Compound (SMILES): CC(=O)O.CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-IHBHCIFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CQOMFFDBVNJVDP-KBUZRCILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against mu receptor in guinea pig ileum assay
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(=O)O.CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IFHVUYVHQNPMQV-DKVOZMMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 582.7, ALogP 0.02, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRRHGFZKNYEKNL-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 596.73, ALogP 0.41, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: NGEIZKGBTUEZOD-JDCPXUKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.58, ALogP -0.11, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC1=O
InChIKey: RZBOVQWKMHOZQH-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 594.71, ALogP 0.03, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC1=O
InChIKey: CGBYGRYIQKCHJH-LYHZXGHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 566.66, ALogP -0.75, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC1=O
InChIKey: JMWZXXPNZPKFJU-KSAVMQLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 580.69, ALogP -0.36, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-VHLUBNKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: JHEHTMMTILCKIS-PLIIALOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 873.07, ALogP 0, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PWFTWKGPVXCOLC-YCISHLJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 5.11 nM (pChEMBL 8.289999961853027)
Descriptors: MW 954.14, ALogP 1.08, HBA 13, HBD 11, PSA 324.13, QED 0.08
Compound (SMILES): CC(=O)O.CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LGUZJRJHWIIKHM-VHLUBNKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 610.76, ALogP 0.8, HBA 7, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: FSUPVCRTIDVFRM-SGBLTFEXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 873.07, ALogP 0.15, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: IYZWTOVPKFCKCW-CUKNGYHYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 831.03, ALogP -0.87, HBA 12, HBD 10, PSA 284.17, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PWZZAHNMTFDCLS-YCISHLJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 953.16, ALogP 0.48, HBA 13, HBD 11, PSA 329.92, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: ILLATSRMKXLBOS-SDUZWARFSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 565.62, ALogP -1.5, HBA 8, HBD 8, PSA 237.25, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: DETDSGXQMKQDNJ-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 508.57, ALogP -0.39, HBA 7, HBD 7, PSA 194.16, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: DJKUAJMLBSOLFF-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 522.6, ALogP -0.35, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: MEXXBWHVPQDHNP-XXUMUBMXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 446.5, ALogP -1.57, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: UKIJAHRPMGIIOF-KOLYYURTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 536.63, ALogP 0.04, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1)[C@@H](C)O)C(=O)O
InChIKey: VPSVLXPCERTAAH-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 558.58, ALogP -0.07, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: NHQFROHPNIZUKF-AKIOZOGOSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 460.53, ALogP -1.18, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CCCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DGLIBFYKWHJASP-AUOOEQCUSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.56, ALogP -0.79, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: NRBYXUOJAWZKTA-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ3 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 514.62, ALogP -0.01, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC1=O
InChIKey: FQVZXBQWOKWVKW-QAZMUZRASA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 790.88, ALogP -6.28, HBA 14, HBD 11, PSA 364.64, QED 0.11
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: VALZMCWLPCJDLL-KXXTWUBKSA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 885.89, ALogP -6.47, HBA 17, HBD 12, PSA 428.01, QED 0.07
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCO)C(=O)N1
InChIKey: OFTQZHUDKPTTHL-VLNMPYLUSA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 872.89, ALogP -5.96, HBA 17, HBD 12, PSA 405.15, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: XPSJDORWCXYOCD-VGNCRAAPSA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 872.89, ALogP -5.96, HBA 17, HBD 12, PSA 405.15, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IRMVDKNLFHPSQA-TUEVVBJVSA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 846.34, ALogP -4.92, HBA 14, HBD 11, PSA 341.78, QED 0.12
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC2CCCCC2)C(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: OCGQSVFDGSNQSB-LIGIHHMDSA-N
Target: Integrin alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26006
Assay: Binding affinity to integrin alpha3 expressed in human MDA-MB-231 cells by flow cytometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 878.04, ALogP -2.59, HBA 13, HBD 10, PSA 321.55, QED 0.12
Compound (SMILES): COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](Cc7ccc(OC)cc7)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: VBSNMFQYPKZWOJ-RNBGIHPFSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1383.52
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](Cc5ccccc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](Cc3ccccc3)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: STAMNQXBKVWSMT-CIZXWNCSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1323.47
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: HEJXSMGRRQYVQN-BFQZCJNESA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1227.38
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](Cc5ccccc5)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: CZHQKJVMGLQJMX-VRTRDZRCSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1323.47
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](C(C)C)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@@H](Cc7ccc(OC)cc7)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC2=O)cc1
InChIKey: QHCJIZIAHVIVNW-ZOAGRWPPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1383.52
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N[C@@H](Cc5ccccc5)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N[C@@H](Cc3ccccc3)C(=O)O[C@@H]2C)c(N)c1=O
InChIKey: STAMNQXBKVWSMT-IDCPTQHSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1323.47
Compound (SMILES): COc1ccc(C[C@H]2NC(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](C(C)C)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@H](Cc7ccc(OC)cc7)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC2=O)cc1
InChIKey: QHCJIZIAHVIVNW-JUUDSJFISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60631
Assay: In vitro binding assay of Shc-derived phosphopeptide to Growth factor receptor bound protein 2 SH2 in B104-1-1 cells was determined
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1383.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c(F)c(F)c(O)c(F)c1F)C(=O)NCC(=O)O
InChIKey: XVKISXSPXIZDKD-WHBJAZBXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1452.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SS[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CVYSBZWSZZLSON-PQSLNUKPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SS[C@@H](C(=O)N2C(C(C)(C)C)CC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GZVXRXZSXCQVFT-RXRNSGIKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1062.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2C(C(C)(C)C)CC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RRGCXYHMINAFBV-XPVHEZJJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity against oxytocin receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1048.3
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)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCN)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: RNOUTIRQWZWSHX-RMCMQRDFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]c(RGDyK) form integrin alphaVbeta3 receptor in human U87MG cells
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1973.29
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)CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=O)c1ccc(F)cc1)C(=O)NCCCC[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(C)C)C(N)=O
InChIKey: DOYWSGYUIHABGZ-ZKRQTGDMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]c(RGDyK) form integrin alphaVbeta3 receptor in human U87MG cells
Measurement: IC50 = 13.77 nM (pChEMBL 7.860000133514404)
Descriptors: MW 2095.39
Compound (SMILES): CC(=O)N1Cc2ccc(OP(=O)(O)O)cc2C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SFJZQTSZZLJCCT-JFIANDJGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 753.75, ALogP -1.95, HBA 10, HBD 8, PSA 301.09, QED 0.09
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JZDPXNKLGSHEOX-BWWWXRFQSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of human recombinant furin assessed as fluorescent Pyr-RTKR-AMC substrate cleavage
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1486.8