lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: GXSFDCINBOQYAD-BQSWGBOTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 636.75, ALogP -0.63, HBA 9, HBD 10, PSA 284.58, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O
InChIKey: DWYHGQBSKAPHNX-LBDWYMBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 613.71, ALogP 1.17, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
InChIKey: ONULSBMAGJYJNA-VERJEBBNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 627.74, ALogP 1.56, HBA 8, HBD 8, PSA 220.18, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIKey: DMOXUYVVXRBDAT-MKZKMFSTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 655.79, ALogP 2.2, HBA 8, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AYYIHYOFTVKVRJ-HXZHMABRSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against rat plasma renin in vitro.
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1331.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIKey: LVRVABPNVHYXRT-ZDDRDDBCSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: In vitro effective concentration towards human motilin receptor
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 2699.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: JXDNUMOTWHZSCB-OHMQUHQNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 702.78, ALogP -1.91, HBA 10, HBD 9, PSA 277.71, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: LNTHYFBRDWGWNY-KHAXCZGJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 645.73, ALogP -1.03, HBA 9, HBD 8, PSA 248.61, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: QCOVSQLAPAEAOJ-NZHZLNGZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against NS3-4A pep protease
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 686.83, ALogP -0.73, HBA 9, HBD 8, PSA 240.41, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FJTIBBQXMITNCF-BZMOSGJSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 3435.79
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: WYLMHAMNXJBOQW-FVMQRRFMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1106.22
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UEXNOSQGNMANPI-AOUUIGKNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 945.02, ALogP -0.52, HBA 12, HBD 12, PSA 382.68, QED 0.04
Compound (SMILES): CC(C)(S)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)(C)S)C(=O)O
InChIKey: RILFYUXURMDFOY-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 647.82, ALogP 0.58, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: FWJIXHPEYRBPID-AMEOFWRWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H]pCCK-8 from cholecystokinin type B receptor in guinea pig brain membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 649.79, ALogP 3.08, HBA 7, HBD 5, PSA 183.92, QED 0.15
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)CCCC1)C(N)=O
InChIKey: JSBGEXFUYQLMBR-STQMWFEESA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Grb2 SH2 domain
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.45, ALogP -2.12, HBA 8, HBD 8, PSA 263.18, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)c(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NJEVXGGPQNULLV-BOKHUEBRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Grb2 SH2 domain
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 502.47, ALogP -2.01, HBA 8, HBD 8, PSA 263.18, QED 0.11
Compound (SMILES): CC(C)(NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)c(N)c1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DXOHGMAWXWDFST-QWRGUYRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Grb2 SH2 domain
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 474.41, ALogP -2.65, HBA 8, HBD 8, PSA 263.18, QED 0.12
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)CC1)C(N)=O
InChIKey: QXVADDZFHSYLJE-QWRGUYRKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of binding to Grb2 SH2 domain
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 472.4, ALogP -2.9, HBA 8, HBD 8, PSA 263.18, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CRVZYCUCVUYALT-FKEBYFGASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 540.62, ALogP -1.02, HBA 7, HBD 7, PSA 219.73, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: LTFGRPFJZONBMT-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: PVPOXCUXLFLZRX-VJANTYMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 504.59, ALogP -1.45, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GKEIXNSUCAQJGV-ZJZGAYNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 0.994 nM (pChEMBL 9)
Descriptors: MW 566.66, ALogP -0.48, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: SWTCHVOMBVYISR-CMOCDZPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 524.62, ALogP -0.59, HBA 6, HBD 6, PSA 199.5, QED 0.18
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: SYWMUOXDOJUUMO-YTAGXALCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1077.21
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PDQLGPHPAALRAW-YTAGXALCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1077.21
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RAYNTFITBYGTEZ-CMOCDZPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N1
InChIKey: BDLXRHXTYUQFLN-JYJNAYRXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its ability to displace [3H]DAGO binding to Opioid receptor mu 1 from rat brain homogenate
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 462.51, ALogP -2.48, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: PDNYOGWSQONZFX-GOTSBHOMSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 676.69, ALogP -1.48, HBA 9, HBD 8, PSA 270.05, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: BSFCDFVPTVKXDM-LJWNLINESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 847.89, ALogP -1.62, HBA 11, HBD 12, PSA 369.25, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: KLNGECIRRKCNNN-FWEHEUNISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 820.81, ALogP -1.01, HBA 11, HBD 10, PSA 344.65, QED 0.03
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: GSUNVTRRYGIXEF-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 720.69, ALogP -1.25, HBA 10, HBD 7, PSA 288.54, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VYTCDVWNUIRJEU-MFVUMRCOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Activity at mouse MC4R expressed in HEK293 cells assessed as cAMP accumulation by CRE/beta-galactosidase reporter gene assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1042.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: UMZRZJLVSFZDHF-XCVXPEPASA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1115.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPSLNWOXIGGTPR-YYUWWVEZSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 967.94, ALogP -3.9, HBA 15, HBD 13, PSA 425.09, QED 0.04
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MENYUTGSUKTDAC-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 720.69, ALogP -1.25, HBA 10, HBD 7, PSA 288.54, QED 0.1
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WLIWRCAKUDRJTP-CQJMVLFOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 791.77, ALogP -1.61, HBA 11, HBD 8, PSA 331.63, QED 0.07
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NMKCKSQCOOCGBK-CQJMVLFOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 790.79, ALogP -2.21, HBA 11, HBD 8, PSA 337.42, QED 0.07
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OTSLSPBCSJRGIN-ZIUUJSQJSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 831.84, ALogP -0.74, HBA 11, HBD 7, PSA 322.84, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: VONGXZDREBUGPJ-LJWNLINESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 847.89, ALogP -1.62, HBA 11, HBD 12, PSA 369.25, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: KVKZSGGDIDKBSK-GSDHBNRESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 775.82, ALogP -1.85, HBA 10, HBD 11, PSA 331.95, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: VOCXVZOOXOTJQF-FWEHEUNISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 820.81, ALogP -1.01, HBA 11, HBD 10, PSA 344.65, QED 0.03
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: MVUYTXKLLGHKIE-VXKWHMMOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 649.61, ALogP -0.88, HBA 9, HBD 6, PSA 245.45, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: HDRLRVGIZCZAGM-SDHOMARFSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 748.75, ALogP -1.25, HBA 10, HBD 9, PSA 307.35, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O
InChIKey: NFEXJLAVSLPAIU-GSDHBNRESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 775.82, ALogP -1.85, HBA 10, HBD 11, PSA 331.95, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: HMDAXRGMYLGNEH-SDHOMARFSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 748.75, ALogP -1.25, HBA 10, HBD 9, PSA 307.35, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: FWQJLERQQBQSLM-SDHOMARFSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 748.75, ALogP -1.25, HBA 10, HBD 9, PSA 307.35, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: VYIOVEGARNAUEB-FWEHEUNISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 820.81, ALogP -1.01, HBA 11, HBD 10, PSA 344.65, QED 0.03
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: GGCFNCAHFRRDDC-CQJMVLFOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 793.74, ALogP -0.41, HBA 11, HBD 8, PSA 320.05, QED 0.08
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: UHMSUJPEDWLESW-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 720.69, ALogP -1.25, HBA 10, HBD 7, PSA 288.54, QED 0.1
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)O
InChIKey: QRXYAJAHHIDAEM-CQJMVLFOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 790.79, ALogP -2.21, HBA 11, HBD 8, PSA 337.42, QED 0.07
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: OTHZQMVMFCZPJU-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 719.71, ALogP -1.85, HBA 10, HBD 7, PSA 294.33, QED 0.09
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: UXHPGNCYNVWMBM-CQJMVLFOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 791.77, ALogP -1.61, HBA 11, HBD 8, PSA 331.63, QED 0.07
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KXZDCZJTUWNRSZ-CQJMVLFOSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 791.77, ALogP -1.61, HBA 11, HBD 8, PSA 331.63, QED 0.07
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: OSNSXJCEFKMYCZ-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 720.69, ALogP -1.25, HBA 10, HBD 7, PSA 288.54, QED 0.1
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KPHNPJFWMNUZRV-ZIUUJSQJSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 830.85, ALogP -1.34, HBA 11, HBD 7, PSA 328.63, QED 0.09
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RCRGUQQGOSMPKF-ZIUUJSQJSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 831.84, ALogP -0.74, HBA 11, HBD 7, PSA 322.84, QED 0.09
Compound (SMILES): NC(=O)CC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KWKWVAJWAJNGMQ-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 719.71, ALogP -1.85, HBA 10, HBD 7, PSA 294.33, QED 0.09
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MJEWAXPOOZMNBP-FWEHEUNISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 760.76, ALogP -0.37, HBA 10, HBD 6, PSA 279.75, QED 0.13
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)O)[C@@H](C)O
InChIKey: LEQYHXGFWKJMNW-ZVPJGKJESA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 866.84, ALogP -2.76, HBA 13, HBD 11, PSA 375.76, QED 0.05
Compound (SMILES): O=C(O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)O
InChIKey: VBKWFVJBVAGRSM-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 721.68, ALogP -0.65, HBA 10, HBD 7, PSA 282.75, QED 0.11
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: VKMIIJREOGRMPZ-SDHOMARFSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 748.75, ALogP -1.25, HBA 10, HBD 9, PSA 307.35, QED 0.04
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O
InChIKey: SHTBBHOELGMGDS-HJOGWXRNSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 721.68, ALogP -0.65, HBA 10, HBD 7, PSA 282.75, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: XHEDRWROHUJYPC-AGWDCCCPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1358.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: HTZXIIHTBWAEBG-TWIBFZGXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1346.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: CPMNSMMNGMGFRR-WAZRHKIJSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1364.57
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AWTUWVXFKPDVME-FWEHEUNISA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 759.77, ALogP -0.97, HBA 10, HBD 6, PSA 285.54, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)O
InChIKey: BGWFEWBKHYFDMS-PPSMDKIXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1332.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IUXLYIUUAHIRGL-QBCIHCDDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1458.77
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: UIALOLRKBCSCLQ-QTPONEOVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1314.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIKey: XHPQGYDXLCCKEK-VPMKUHHASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1360.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: QZWMKQLNJXYNKO-PBLGDWKSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1298.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: DLYYRONXNNKUJL-JYDKZSAOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 1333.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: BJAMTZMHRMORTN-JPXPHVNZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1275.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: UQKVXZKEEORHHB-YEKWDVRUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1496.82
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: VDNKACNOVSTGDD-LXHSIDMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Mobilization of intracellular calcium in CHO cells transiently transfected with human Urotensin 2 receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1362.55
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: KCIJCCKOYZBRBJ-NUYVNKJPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1501.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DJOBFOKXNZHMSX-FHIYLCHNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1530.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IRMRJTPBPCKAIU-HMNAXGQVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1464.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: KQYGNLQIGHGMME-UVDZHBNNSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1387.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: WZZBPKHCXZAHQS-WSDLRZEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1487.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: ZPUQQDZMWHPVFD-GZEJBKQBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PNPCLDPCZUCTQF-WSDLRZEOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1486.79
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RHGYTOYYWKFYJE-DCEHPZEXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 785, ALogP 3.48, HBA 7, HBD 2, PSA 148.67, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCCCN2C1=O
InChIKey: ILLSOIRJMQNTIA-BQMAELMESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 766.94, ALogP 2.62, HBA 7, HBD 4, PSA 176.91, QED 0.3
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: MGPMLSLXFSGRGR-GKGFYVCZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 782.99, ALogP 2.41, HBA 7, HBD 5, PSA 190.04, QED 0.22
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: JERDGULXMFCRDK-MCBGOINZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 698.87, ALogP 2.06, HBA 6, HBD 2, PSA 139.44, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: BPJOPKWPGIZUDT-NPCVTLGJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1464.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: URLBJGSIMTWCCM-HDJMMPCTSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1462.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: JGFGGTCHIMNLKD-PEBFPCBOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1477.82
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: NZOVQNOJDVWLFK-VRVUEDGUSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1478.76
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: LJNVNRGOILXPRJ-WCSHJNDUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: SMHSIONHYASYCF-LUYIREHOSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3589.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: VMYXXMMZVXUTCJ-JTYRJEERSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1486.83