lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-n2c(=O)n(CC3CCCCC3)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LBNPEUXZMBXEEI-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 2.59, HBA 8, HBD 1, PSA 101.25, QED 0.57
Compound (SMILES): C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO[Si](C)(C)C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO[Si](C)(C)C)C[C@H]3O[C@@H]2O1
InChIKey: YWIXZKRJXAPZTD-IRDBIARVSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 835.34
Compound (SMILES): C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO[Si](C)(C)C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO)C[C@H]3O[C@@H]2O1
InChIKey: PEKNBERLJCCVET-FWAKGOJHSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 = 4076 nM (pChEMBL 5.389999866485596)
Descriptors: MW 763.16
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: FTSARFSCILVQEK-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 456.38, ALogP 4.04, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: GJNCCGNYBNRGJO-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.46, ALogP 2.34, HBA 8, HBD 1, PSA 101.25, QED 0.42
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3ccccc3C)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: FNDVKVRTBILOBS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 508.53, ALogP 2.89, HBA 8, HBD 1, PSA 101.25, QED 0.39
Compound (SMILES): CC(=O)OC[C@]12C[C@H]3OC4(O[Si](C)(C)C)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO[Si](C)(C)C
InChIKey: QSWOISMHTAQYAR-BILQYLQXSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 805.2
Compound (SMILES): C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO[Si](C)(C)C)C[C@H]3O[C@@H]2O1
InChIKey: UWNBDYPUCHQNFS-FWAKGOJHSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 761.14
Compound (SMILES): C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O[Si](C)(C)C)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO[Si](C)(C)C)C[C@H]3O[C@@H]2O1
InChIKey: MPEFSOBLCQKHQA-FWAKGOJHSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 = 1888 nM (pChEMBL 5.71999979019165)
Descriptors: MW 763.16
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3F)c2=O)c1F
InChIKey: TWIHJZDDTCLXRN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.45, ALogP 2.47, HBA 8, HBD 1, PSA 101.25, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3cccs3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: PCPCJYQXCOEAMN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 500.53, ALogP 2.65, HBA 9, HBD 1, PSA 101.25, QED 0.4
Compound (SMILES): O=C1O[C@@H](Cn2cc(COP(=O)(Oc3ccccc3)Oc3ccccc3)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: BDTOYWUKEAONKD-MHZLTWQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 654.61, ALogP 5.43, HBA 11, HBD 0, PSA 139.15, QED 0.19
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3cccnc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: XBUNMSOABQGHFH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.49, ALogP 1.98, HBA 9, HBD 1, PSA 114.14, QED 0.4
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: CTEOPWRYKGOSFE-KUNPEOQISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 680.89, ALogP 3.54, HBA 6, HBD 2, PSA 112.82, QED 0.43
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: KTFGBMXGPUIYSS-LMMAWDAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 694.92, ALogP 3.93, HBA 6, HBD 2, PSA 112.82, QED 0.41
Compound (SMILES): C[C@@H]1C[C@@]2(N=C(N)CS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
InChIKey: JHKLDCGHXADNGS-DJHKYUSNSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 602.75, ALogP 2.44, HBA 11, HBD 3, PSA 149.9, QED 0.24
Compound (SMILES): C[C@@H]1C[C@@]2(NCCS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
InChIKey: YLDBWOUPHZGCJG-IGACXKNBSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 589.75, ALogP 2.67, HBA 10, HBD 3, PSA 123.55, QED 0.25
Compound (SMILES): C[C@@H]1C[C@@]2(NC(=O)CS2)C2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO)C[C@H]3O[C@@H]2O1
InChIKey: GFLITNATXCDEAV-AZGMHVQESA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 619.78, ALogP 2.24, HBA 10, HBD 4, PSA 143.78, QED 0.27
Compound (SMILES): CN(CC(=O)O)C(=O)CN
InChIKey: VYAMLSCELQQRAE-UHFFFAOYSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: TP_TRANSPORTER: inhibition of Cephalexin uptake in SKPT cells
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 146.15, ALogP -1.51, HBA 3, HBD 2, PSA 83.63, QED 0.51
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccnc2)cc1
InChIKey: PAPJLFSOPBIPIF-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 481.43, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3C)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: YGCSWHSHSWSFCM-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.51, ALogP 2.37, HBA 8, HBD 1, PSA 101.25, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3ccccc3F)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: PEAXUESHSUFUMR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.49, ALogP 2.73, HBA 8, HBD 1, PSA 101.25, QED 0.39
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3ccc(F)cc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: KFHJMKSZDUCVLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 512.49, ALogP 2.73, HBA 8, HBD 1, PSA 101.25, QED 0.39
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: VIKTVRIXBXCIGI-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 480.47, ALogP 2.2, HBA 8, HBD 1, PSA 101.25, QED 0.44
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: OSYUHORWAUGEMC-ZTZPCQEHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 737, ALogP 5.1, HBA 6, HBD 2, PSA 112.82, QED 0.25
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCCCCCCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: YQEWZHDLLCHICK-GXNXFTQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 765.06, ALogP 5.88, HBA 6, HBD 2, PSA 112.82, QED 0.19
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCN(C)CCC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: NNNQAVWZIBHWAK-GXNXFTQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 765.06, ALogP 5.88, HBA 6, HBD 2, PSA 112.82, QED 0.19
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3ccccc3Cl)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: XQZJMVTZEMKIHB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 528.94, ALogP 3.24, HBA 8, HBD 1, PSA 101.25, QED 0.38
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccncc2)cc1
InChIKey: JXBCWOBRVYSONW-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 481.43, ALogP 5.16, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1F
InChIKey: CWWBESFKDFTCAO-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 422.33, ALogP 4.24, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: XCDQISLHKSKFLH-AZGNAIHRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 793.11, ALogP 6.66, HBA 6, HBD 2, PSA 112.82, QED 0.15
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: AATUHPZQANSFHE-NKUZXIPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 4.93 nM (pChEMBL 8.3100004196167)
Descriptors: MW 821.16, ALogP 7.44, HBA 6, HBD 2, PSA 112.82, QED 0.13
Compound (SMILES): CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CCN(C)CCCCCCCCCCCCN(C)CCC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3
InChIKey: TUYZMCKAYFZSRO-JDUDQBENSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against acetylcholinesterase of rat cortex homogenate
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 849.22, ALogP 8.22, HBA 6, HBD 2, PSA 112.82, QED 0.11
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(CN)c3ccccc3)c2=O)c1
InChIKey: GQKNFDQUITYUGA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.5, ALogP 2.24, HBA 8, HBD 1, PSA 101.25, QED 0.4
Compound (SMILES): CC(=O)OC[C@]12C[C@H]3OC4(O)[C@@H](O[C@H](C)C[C@@]45N=C(N)CS5)O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12CO
InChIKey: FJPQTBPSHOQCML-RDXCJAPZSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 = 12105 nM (pChEMBL 4.920000076293945)
Descriptors: MW 660.83, ALogP 3.05, HBA 12, HBD 3, PSA 159.13, QED 0.3
Compound (SMILES): C[C@@H]1C[C@@]2(N=C(N)CS2)C2(O)O[C@@H]3C[C@@]4(COC(=O)c5ccccc5)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO)C[C@H]3O[C@@H]2O1
InChIKey: VXEFGARJQIVEOL-YKCQPAHQSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Sus scrofa
UniProt: P05024
Assay: In vitro inhibitory activity against porcine Na+/K+-ATPase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 722.9, ALogP 4.35, HBA 12, HBD 3, PSA 159.13, QED 0.29
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1
InChIKey: HMFMXNMQUZMGQI-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 482.42, ALogP 4.56, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): COc1cccc(-n2c(=O)n(CCC(N)c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: DWLZHBXWLJGLLK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.5, ALogP 2.59, HBA 8, HBD 1, PSA 101.25, QED 0.41
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)c1
InChIKey: VCVHOTMCZLRSOP-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 422.33, ALogP 4.24, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: KKTITOSWJRVWOF-ONEGZZNKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human dopamine D4 receptor
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 460.43, ALogP 5.32, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: JPJCBKFCBLFFDG-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.37, ALogP 2.96, HBA 8, HBD 1, PSA 101.25, QED 0.38
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3OC(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LJJACIKIUOHOLD-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.48, ALogP 2.96, HBA 9, HBD 1, PSA 110.48, QED 0.34
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccn1
InChIKey: IBYDPPHZGREUMK-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.33, ALogP 3.5, HBA 4, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2ncccc12
InChIKey: OUBFHRCJKDOFHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.36, ALogP 5.49, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnncc12
InChIKey: WPQGCGARFKXKPM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 346.31, ALogP 3.97, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2nccnc12
InChIKey: VXWMSVGDGHWNPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.35, ALogP 4.89, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): Fc1ccc(CSc2[nH]cnc3ncnc2-3)cc1
InChIKey: KKAXVTODRVIGGR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.3, ALogP 2.74, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: BEMWHSSLIDMZQS-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.92, ALogP 2.85, HBA 8, HBD 1, PSA 101.25, QED 0.41
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(Cl)cc1
InChIKey: SKBHXKCNFXTHOX-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 438.79, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1I
InChIKey: CJAGBXFYKKOMOU-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: AVTHMVNRODCACK-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.47, ALogP 3.21, HBA 8, HBD 1, PSA 101.25, QED 0.36
Compound (SMILES): COc1ccccc1Cn1c(=O)n(C[C@H](N)c2ccccc2)c(=O)n(-c2cccc(OC)c2F)c1=O
InChIKey: WBOPMPUZZUWVAL-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.51, ALogP 2.07, HBA 9, HBD 1, PSA 110.48, QED 0.4
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1cccc2ccncc12
InChIKey: URSJIZFOJPCCAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 363.36, ALogP 5.49, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): Cc1cc2c(NC(=O)NCc3ccc(Cl)c(Cl)c3)cccc2nn1
InChIKey: YSHYHGSBJWRAQZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 361.23, ALogP 4.57, HBA 3, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(I)c1
InChIKey: IHFXDTQRUYQNOI-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: QMKMSUCBVBINOY-OWOJBTEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of quinpirole stimulation of mitogenesis at human dopamine D2 receptors expressed in Chinese hamster ovary cells
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 530.24, ALogP 4.71, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(Cl)cccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: PLVINTUOSAHYSC-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 531.37, ALogP 3.36, HBA 8, HBD 1, PSA 101.25, QED 0.39
Compound (SMILES): O=C(Nc1cccc2cnccc12)OCc1ccc(C(F)(F)F)cc1
InChIKey: QSRSJKGXSIGPNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.31, ALogP 5, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)Nc1cccc2cnccc12
InChIKey: BGBVTLXNWUSXRX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: WETZOXYBXSFOAO-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.93, ALogP 2.71, HBA 8, HBD 1, PSA 101.25, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccnc2)cc1
InChIKey: SRHQZJRKCSXSCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): COc1cccc(-n2c(=O)n(CC[C@H](N)c3ccccc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1F
InChIKey: VBQOPVRVJRANQO-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.49, ALogP 2.73, HBA 8, HBD 1, PSA 101.25, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: BHCGEYUCUMFGQX-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1cccc(-n2c(=O)n(C[C@H](N)c3ccccc3)c(=O)n(C(C)c3c(F)cccc3F)c2=O)c1F
InChIKey: KXOCOQCVQUIAAQ-FUBQLUNQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 512.49, ALogP 2.9, HBA 8, HBD 1, PSA 101.25, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: KOJQTECQJQQSSZ-NSCUHMNNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine D2 receptor
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.37, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cncnc12
InChIKey: FGDCXKZMHZHEJT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 346.31, ALogP 3.97, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Br)cc1)Nc1cccc2cncnc12
InChIKey: HUPXBWYDCNIXNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of binding to human vanilloid receptor subtype VR1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 357.21, ALogP 3.71, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: BZOJHIQSCLXVAL-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.49, ALogP 1.93, HBA 9, HBD 1, PSA 125.04, QED 0.42
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN(C)C(=O)C1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: XQPOFONTMJXZRQ-HWYAHNCWSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory concentration against human ECE-1 by RIA
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 541.65, ALogP 2.78, HBA 7, HBD 2, PSA 113.09, QED 0.35
Compound (SMILES): O=Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1
InChIKey: WJTONTFOBAVGMH-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 420.42, ALogP 1.46, HBA 8, HBD 0, PSA 111.46, QED 0.67
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: CGHVCXMPDMMIFL-JFJBRMBESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1267.5
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: IHKVTDBEFCOKGW-FNLAWZLKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1180.42
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: GYAXOXYXFASSKI-GAZSGENXSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1433.72
Compound (SMILES): COc1cc(/C=C\c2ccc3ccccc3c2)ccc1F
InChIKey: RFUOVAUAMLTTLH-SREVYHEPSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: In vitro inhibitory concentration value against bovine brain tubulin polymerization
Measurement: IC50 >> 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.33, ALogP 5.16, HBA 1, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(Cl)c1
InChIKey: TXRMMMQHBVOSRA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 537.96, ALogP 6.89, HBA 3, HBD 2, PSA 47.61, QED 0.39
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3c(Cl)cccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: SWCPWEBJMMWDDP-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 521.94, ALogP 2.58, HBA 9, HBD 1, PSA 125.04, QED 0.4
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3I)C(=O)N[C@H]3CCCCNC(=O)CC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: BISKEDCOTSGVNU-FSWRRGMRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1631.73
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCCCC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4I)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: YQSCCVSVSHVPDQ-FLCPBSGFSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1645.76
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3I)C(=O)N[C@H]3CCCCCCNC(=O)CC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: JYOCNGWPKKTNFK-JKAQBMOGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1659.78
Compound (SMILES): O=C1O[C@@H](Cn2cc(F)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: XQRSOOQVSKTYLD-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.4, ALogP 1.78, HBA 7, HBD 0, PSA 94.39, QED 0.76
Compound (SMILES): COc1cccc(-n2c(=O)n(Cc3cccnc3Cl)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LPQHIVMWBVQIOM-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 497.91, ALogP 2.11, HBA 9, HBD 1, PSA 114.14, QED 0.39
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)N(C)C(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: MQVPKOMHWCOKLK-DXVDGIIASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CKNAFRHTSFRZSD-UHZBRYPMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]3CCC(=O)NCCCCCC[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4I)NC(=O)[C@@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc2ccccc2)C(=O)N3)cc1
InChIKey: YQSCCVSVSHVPDQ-LFOBGNSQSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1645.76
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccc(O)cc3I)C(=O)N[C@@H]3CCCCCCNC(=O)CC[C@@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
InChIKey: JYOCNGWPKKTNFK-XOKASRPLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1659.78
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCCNCC(=O)CC[C@H](NC(=O)[C@@H](N)Cc4ccccc4)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@H](Cc4ccc(CNC(C)C)cc4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc4ccccc4)C(=O)N3)CCC(=O)CNCCCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UYOVYQWYLMHDBC-AWBAHZDHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2211.64
Compound (SMILES): O=C(NCC(CCNC1CCCC1)c1ccc(-c2ccccc2Cl)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: DVSQLFNJLACVQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.93, ALogP 8.14, HBA 2, HBD 3, PSA 53.16, QED 0.26
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: JFXCXQOKAKRIBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 571.51, ALogP 7.26, HBA 3, HBD 2, PSA 47.61, QED 0.35
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(Cl)c1
InChIKey: XKOGFRLCVUGXQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 555.95, ALogP 7.03, HBA 3, HBD 2, PSA 47.61, QED 0.37
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CUJQPDOYPDXNKO-USEKCMDHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: QWPPERHSUFQZTH-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N2C)cc1
InChIKey: JNLTXZJTSBQWNR-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)N(C)C2=O)cc1
InChIKey: JRTKSKHOWGWANO-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: VSHSVJQIYKFIKJ-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1510.85
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NJKZOMFLMSOAAY-PCKPOTSRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 1510.85
Compound (SMILES): O=C1O[C@@H](Cn2cc(C=C(Br)Br)nn2)CN1c1ccc(C2=CCS(=O)(=O)CC2)c(F)c1
InChIKey: HRRSWTSRJWIZJK-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity for human liver monoamine oxidase A
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 576.24, ALogP 3.73, HBA 7, HBD 0, PSA 94.39, QED 0.54
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LAZNVYHNZZBPSL-ZXQPUDBWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1193.42
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ANCUAJMQRRZZNC-JFMJRBFYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1207.49
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: CRBKELXXBMEXSB-BHKHLLRWSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1297.62
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GGSHKARHPHVZOO-KLCDHWPJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 932.14, ALogP 0.42, HBA 12, HBD 11, PSA 299.96, QED 0.07
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC1=O
InChIKey: SEXJHXQMYWDZHJ-CNNVYZKHSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 932.14, ALogP 0.42, HBA 12, HBD 11, PSA 299.96, QED 0.07
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NQJATBPHPBJDPZ-CEDQUOLKSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 978.21, ALogP 2.28, HBA 11, HBD 10, PSA 279.73, QED 0.06
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: RAVOOBQCBYHXBB-ZKWGKKJSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of 125I-[Leu8,D-Trp22,Tyr25]SRIF-28 binding to human somatostatin receptor type 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1185.44
Compound (SMILES): O=C(NCC(CCN1CCC(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1)Nc1ccc(F)c(F)c1
InChIKey: HWPHQPMZIHYQFM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory constant towards Human melanin-concentrating hormone receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 539.5, ALogP 6.52, HBA 3, HBD 2, PSA 47.61, QED 0.4