lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@@H](CO)OCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: ZAYQPAHALAMQRS-FCJAZMSBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.35, ALogP 1.49, HBA 12, HBD 3, PSA 164.07, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: VBLXZRJBLDJTEI-HBIWAFADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.33, ALogP 2.04, HBA 9, HBD 1, PSA 118.08, QED 0.57
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](N[C@H](CCc2ccccc2)C(=O)O)CSc2ccccc21
InChIKey: UWIKUJFVCXNPLG-CVEARBPZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.48, ALogP 2.25, HBA 5, HBD 3, PSA 106.94, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: VWVKWGUXIOOQGM-QCCYXRBGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 638.86, ALogP 0.27, HBA 9, HBD 7, PSA 196.95, QED 0.09
Compound (SMILES): C[C@H](c1ccccc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-OITFXKCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-XHMWRUPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity measured against Opioid receptor delta 1 using mouse vas deference assay (MVD).
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-BULFRSBZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-ICAZUDSDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of renin from human
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)O
InChIKey: CELKUTCQMPOERU-QYVMTWQBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells by beta-galactosidase assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2326.7
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]([C@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-YLSQRHSCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Decrease in frog skin reflectivity (metabotropic activity).
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1038.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-OVNDDPABSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for the effect of Melanocortin 1 receptor in the frog skin.
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1038.22
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YYCUFSCOTMUZTH-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 813.91, ALogP 2.97, HBA 9, HBD 8, PSA 260.14, QED 0.06
Compound (SMILES): CS[C@H]1C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1
InChIKey: YUOTWKOXZHMVQF-LRQPEXKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards Cholecystokinin type A receptor by displacement of [125I]BH-CCK-8 from rat pancreatic acini
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C
InChIKey: YPQMWDGKDLURHQ-KZZMTEEBSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 635.76, ALogP 2.74, HBA 7, HBD 6, PSA 192.71, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: WMCAEQASQDNTCO-IXBZKNFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 796.92, ALogP 3.46, HBA 10, HBD 5, PSA 209.41, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CCCCNC(=O)CCNC2=O)ccc1O
InChIKey: RRXAKVUZGASTMY-DSITVLBTSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of the motilin receptor (MTL-R)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 565.72, ALogP 1.58, HBA 6, HBD 6, PSA 162.65, QED 0.31
Compound (SMILES): C[C@@H]1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)C1
InChIKey: PJWFRUUGFPZZBB-SECBINFHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cell microsomes assessed as decrease in H2O2 production using p-tyramine as substrate preincubated for 15 mins by Amplex Red reagent based fluorimetric method
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 307.37, ALogP 4.68, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NN(C(=O)N(C)C(=O)c2ccccc2)[C@@H](O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SQPLVZLTUHGUDH-SCEGLJQBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1153.35
Compound (SMILES): CC(=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(N)=O
InChIKey: DFCJPPDAOZROBS-OLQMUTRHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): O=C(O)CCC(=O)N[C@@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: XSFYBKCBNWVOCN-GUHYANPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 600.72, ALogP 4.47, HBA 5, HBD 5, PSA 149.62, QED 0.21
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]([C@@H](C)c2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BCXQZFAVVLDMBN-QAMZGPAESA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1120.36
Compound (SMILES): C[S@+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-XIFFEERXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55,940 from human CB1 receptor expressed in HEK293S cell membranes by scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
InChIKey: NNTPEWZUKRSTMM-HHJHVPLKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(C)C
InChIKey: XXDLOHZVOJSAGZ-NCCCHPRSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to inhibit the binding of [125I]C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1073.31
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor using [3H]DAMGO in guinea pig ileum
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): C[C@H]1c2ccccc2CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: FHYMFNMJTKMYQF-YIBKTFNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 on rat forebrain membranes by [3H]sufentanil displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 648.76, ALogP 3.32, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)O)C(=O)O
InChIKey: JETREHBNPJNSMA-UONOGXRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 336.39, ALogP 0.89, HBA 4, HBD 4, PSA 115.73, QED 0.5
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant microsomal aromatase using 7-methoxy-4-trifluoromethylcoumarin as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: QVIXLSYROOSFHA-ACDBMABISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat brain membrane
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 342.43, ALogP 4.27, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IAOMGILQPSPQLL-BSGSMELVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1183.28
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1)OC1C2CC3CC(C2)CC1C3
InChIKey: KZAXYDRLQGEYNI-SYEDPJBUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 515.65, ALogP 4.35, HBA 4, HBD 4, PSA 103.45, QED 0.34
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GXPHFVKKSPIKPR-DOVQGEFXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 543.66, ALogP 4.83, HBA 4, HBD 4, PSA 120.52, QED 0.29
Compound (SMILES): C[C@@H]1CCCC[C@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: XFAWSTHURRVWFP-JCRPQOFTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-SGMBTFFXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory concentration against human Melanocortin 1 receptor (hMC1R)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1095.28
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@H](C(C)O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)[O-])C(=O)NC.[Na+]
InChIKey: DHLQJDQJCIYTDL-QYUMTYRRSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@H](C(C)O)[C@@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC.N=C(N)NCCC[C@H](N)C=O
InChIKey: MQJWKLGWWAFHGT-RKGAGKNYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 986.39
Compound (SMILES): CSCOC1(C)COC(C)(CC(=O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])C1
InChIKey: ZXWWWQKRJDULJL-BVZIGLSBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.55, ALogP 2.02, HBA 10, HBD 1, PSA 157.61, QED 0.18
Compound (SMILES): CSCOC1(C)COC(C)(CC(=O)OC[C@@H]2C=C(O)[C@H](n3cnc4c(N)ncnc43)O2)C1
InChIKey: DNDWDWQZSPXDGJ-FTPXCDOSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.53, ALogP 1.96, HBA 12, HBD 2, PSA 143.84, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: MAIKFWYXJTYNCE-DXUCNCLTSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 830.16, ALogP 6.14, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: MAIKFWYXJTYNCE-WWIAWJRRSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 830.16, ALogP 6.14, HBA 10, HBD 8, PSA 223.98, QED 0.03
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: VKEVOGSKFCPELH-RPENVNCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1400.49
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC
InChIKey: VKEVOGSKFCPELH-YJUIMAJFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Agonist activity at turkey P2Y1R expressed in 1321N1 cells assessed as increase in intracellular calcium concentration by spectrofluorimetry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1400.49
Compound (SMILES): C#Cc1ccc([C@H]2CC3CC[C@H](C2C(=O)OC)N3C)cc1
InChIKey: FUBQOVNYEGOQTE-JCCCHCCOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 283.37, ALogP 2.41, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VRKBZQOPVJHRLW-VFIQZALSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from CHO cells expressing human recombinant Adenosine A1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.39, ALogP -0.08, HBA 10, HBD 4, PSA 156.61, QED 0.34
Compound (SMILES): Nc1ncnc2c1nc(C#Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZYEXHNHGCDESIU-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from CHO cells expressing human recombinant Adenosine A1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 367.37, ALogP -0.58, HBA 9, HBD 4, PSA 139.54, QED 0.44
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO
InChIKey: JNMXCWUKDUQJFF-HHJYCPGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.5, ALogP 1.94, HBA 8, HBD 5, PSA 146.04, QED 0.24
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(C)C4=O)O[C@@H]1CO
InChIKey: IDJBSIHZPGRCAI-BJIUMZSASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.41, ALogP 3.59, HBA 8, HBD 4, PSA 137.25, QED 0.24
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)O[C@@H]1CO
InChIKey: DCJDTHHXEQWNBO-KWHOMZPESA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.52, ALogP 2.28, HBA 8, HBD 4, PSA 137.25, QED 0.27
Compound (SMILES): COc1ccc(-c2csc3c2[N+]2=CCC=C2C3[O-])cc1
InChIKey: RPFKYALJEUSADV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.35, ALogP 2.84, HBA 3, HBD 0, PSA 35.3, QED 0.79
Compound (SMILES): NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4c(Br)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: ISNAGOUAZGHQIY-NAJQWHGHSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally His6-tagged SIRT2 after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 742.33, ALogP -2.89, HBA 18, HBD 7, PSA 321.09, QED 0.06
Compound (SMILES): NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4c(-c5ccc(Cl)cc5)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: CVPSCMQKXDIEIC-UVRDFTAXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally His6-tagged SIRT2 after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 773.97, ALogP -1.33, HBA 18, HBD 7, PSA 321.09, QED 0.06
Compound (SMILES): COc1ccc(-c2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1
InChIKey: USYUUWIFGMNFOD-VGTXMLLDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally His6-tagged SIRT2 after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 769.55, ALogP -1.97, HBA 19, HBD 7, PSA 330.32, QED 0.06
Compound (SMILES): Cc1ccc(-c2nc3c(N)ncnc3n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)cc1
InChIKey: LFKLACYLSOMJIN-VGTXMLLDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant N-terminally His6-tagged SIRT2 after 4 hrs by homogeneous fluorescent deacetylase assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 753.55, ALogP -1.67, HBA 18, HBD 7, PSA 321.09, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XBEQFYZEXZOBHW-GCEBPVJJSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 965.12, ALogP -2.07, HBA 12, HBD 12, PSA 385.95, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1cc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)cc(Cc2ccc(O)cc2)c1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IXDDGYTURTZTQP-WBRWVFDESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1023.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CP(=O)(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWGGSNOTVLVDPE-JDIHBLRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 706.82, ALogP 4.95, HBA 6, HBD 5, PSA 176.92, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: KOSXTOOZRZTOOJ-SSDNOSSOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 601.88, ALogP 4.48, HBA 6, HBD 5, PSA 132.45, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@H](C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: ZSIOVNJKQAGRBC-OYQBMTPRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 859.08, ALogP 0.05, HBA 11, HBD 8, PSA 267.46, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)C1CCCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: PWAMRQBZIMSSPD-WETNWVFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.76, ALogP 2.07, HBA 7, HBD 5, PSA 166.75, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)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)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChIKey: XZAZZMPUCLUZOP-QZVLLHMXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1100.33
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: UYYUHWSVKOGLPA-QZDLMFANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its affinity against HIV-1 protease
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 582.7, ALogP 2.05, HBA 8, HBD 4, PSA 160.29, QED 0.26
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21
InChIKey: SBGYMZBLHPZHAQ-INFSMZHSSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate pre-incubated for 60 mins prior to mRNA addition by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 882.42, ALogP -4.65, HBA 26, HBD 11, PSA 467.99, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Na+].[Na+]
InChIKey: HKLRJECORXLPOC-DQNSRKNCSA-L
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate pre-incubated for 60 mins prior to mRNA addition by luciferase reporter gene assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 801.45, ALogP -5.61, HBA 22, HBD 11, PSA 424, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])NP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.N.N
InChIKey: SFDAZVGBUAZZNE-DQNSRKNCSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate pre-incubated for 60 mins prior to mRNA addition by luciferase reporter gene assay
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 801.45, ALogP -5.61, HBA 22, HBD 11, PSA 424, QED 0.05
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)NP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.N.N.N
InChIKey: IIGSWRNVZIMRPU-KBNXXIEPSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate by luciferase reporter gene assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 881.43, ALogP -5.49, HBA 24, HBD 12, PSA 470.53, QED 0.04
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](COP(=O)([O-])NP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.[Na+].[Na+].[Na+]
InChIKey: XJOIZQVXXBWUKX-KBNXXIEPSA-K
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated mRNA translation in rabbit reticulocyte lysate by luciferase reporter gene assay
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 881.43, ALogP -5.49, HBA 24, HBD 12, PSA 470.53, QED 0.04
Compound (SMILES): C=C1C(=O)NC(=O)N([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C1C
InChIKey: UVIUBXKVDCKKBS-HCZOVWHVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for the 50% inhibitory concentration on human immunodeficiency virus associated reverse transcriptase
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 535.24, ALogP 0.66, HBA 10, HBD 5, PSA 267.22, QED 0.08
Compound (SMILES): C=C1C(C)C(=O)NC(=O)N1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](COCP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: NCLNEPWXWIOZSA-OMMUKZPPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for the 50% inhibitory concentration on human immunodeficiency virus associated reverse transcriptase
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 535.24, ALogP 0.87, HBA 10, HBD 5, PSA 267.22, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IMTYEVVZMLJLOX-RYICAFHUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1211.36
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@@H](CCCCCC)C(=O)NO)cc1
InChIKey: RBRFAUFMZOIMMS-BXKMTCNYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.47, ALogP 3.04, HBA 4, HBD 2, PSA 81.62, QED 0.22
Compound (SMILES): CC1CCCCC1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O
InChIKey: ABZVZPIJQNLYSC-NJYQPYITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.63, ALogP 4.49, HBA 4, HBD 4, PSA 103.45, QED 0.35
Compound (SMILES): CC(C)COC(=O)CNC(=O)C(Cc1ccccc1)CN1CCC(C)(c2cccc(O)c2)C(C)C1
InChIKey: MQZOZIODQPLFRF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity towards mu receptor in presence of [3H]NAL radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.65, ALogP 4.17, HBA 5, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4C[C@@](C)(O)C(=O)N4C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: YCKBNQNSQUFGRQ-HOYRRFRRSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Gallus gallus
UniProt: O42392
Assay: In vitro relative binding affinity for chick intestinal vitamin D3 receptor compared to [3H]1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.66, ALogP 4.14, HBA 4, HBD 3, PSA 81, QED 0.59
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.O
InChIKey: CGTXAIBWEYRVFX-FEPWIQBLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.73, ALogP 4.86, HBA 5, HBD 5, PSA 149.62, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: PFIVQTSXMHRTGN-ZROJVYTPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 636.84, ALogP 0.12, HBA 9, HBD 6, PSA 188.16, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC1CCCCC1
InChIKey: UNAFQCIXSQAJHJ-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renal renin at the pH optimum 6.0.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 629.87, ALogP 4.53, HBA 7, HBD 5, PSA 145.44, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CCSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C\C=C\C=C\C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3)Cc3cc(S(=O)(=O)O)ccc32)C1=O)C(=O)NCC(=O)N[C@H](CO)C(=O)NCCCOCCOCCOCCCNC(=O)COCC(N)=O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: UNILWMWFPHPYOR-KXEYIPSPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Displacement of Eu-DTPA from human TLR2 expressed in SU.86.86 cells after 1 hr
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 2262.93
Compound (SMILES): N#Cc1c(SCC(=O)c2cccc(OS(=O)(=O)O)c2OS(=O)(=O)O)nc([N+](=O)[O-])c(C#N)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: UNSFLUWZGWMFOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha thrombin using spectrozyme TH as substrate
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 698.67, ALogP 4.32, HBA 14, HBD 2, PSA 257.11, QED 0.06
Compound (SMILES): CC[n+]1cn([C@@H]2O[C@H](CO[PH](=O)[O-])[C@@H](OC(C)C)[C@H]2OC(C)C)c2nc(N)[nH]c(=O)c21.[Na+]
InChIKey: ZVOIWWKNPISTPF-TZNCIMHNSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 459.44, ALogP -0.13, HBA 10, HBD 2, PSA 157.63, QED 0.38
Compound (SMILES): CC(C)O[C@@H]1[C@H](OC(C)C)[C@@H](CO[PH](=O)[O-])O[C@H]1n1c[n+](C)c2c(=O)[nH]c(N)nc21.[Na+]
InChIKey: PKILHVOXADYBDY-KHXPSBENSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibitory concentration against 7-methyl-GTP binding to eukaryotic translation initiation factor 4E
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 445.41, ALogP -0.62, HBA 10, HBD 2, PSA 157.63, QED 0.4
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RWIDIWUWNOJMCI-KIHHXICPSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to inhibit the binding of [125I]C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1073.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: GOLYFNAPYDBOSO-CRWPSOKSSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to inhibit the binding of [125I]C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1087.33
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: VQOBSEDSJOSUJN-XZHOVHRMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to inhibit the binding of [125I]C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1127.4
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: WUZPLSIBTSDGRP-DOXZELHRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Ability to inhibit the binding of [125I]C5a anaphylatoxin chemotactic receptor to polymorphonuclear leukocyte (PMNL) membrane receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1087.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: SEFUCQZYFVLWAR-HECCNADXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Apparent affinity to inhibit binding of [3H]pCCK-8 to Cholecystokinin type B receptor of guinea pig brain membranes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1064.18
Compound (SMILES): C[C@@H](c1ccccc1)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: ZUOAZAWAQZKUKC-GRTQMULKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against mu opioid receptor using [3H]DAMGO in guinea pig ileum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.73, ALogP 1.78, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC(=O)C(N)CCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: KRBGGOPXAJRCDF-MDVPSUSJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity towards human Opioid receptor delta 1 on CHO cell membranes using [3H]DPDPE displacement.
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 804.95, ALogP 2.33, HBA 9, HBD 7, PSA 234.25, QED 0.07
Compound (SMILES): CNc1ccc(C(C(C)C)[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIKey: OCRLCDWARWMSOX-YDGCJARSSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1356.64
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RKTWFKIQARQINP-RJFZNVKDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1292.29
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(N)=O)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LODJOWGCAFKDSI-QOHMFLPISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human somatostatin receptor type 1 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1426.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: YTIWEKMKHKBKQE-WIZSITSVSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 829.02, ALogP 1.34, HBA 8, HBD 9, PSA 280.22, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: JEURLDCUNZEVEW-JNBYTXRKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 928.15, ALogP 1.63, HBA 9, HBD 10, PSA 309.32, QED 0.03
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: SWPMBZCJTHNRHH-SWSMWNIISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1161.46
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: FKEFVTYNWWWKPP-JNBYTXRKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 913.13, ALogP 2.69, HBA 8, HBD 9, PSA 283.3, QED 0.04
Compound (SMILES): NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: NJDQJGQBKVZGPP-SZTKQNDISA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte(PMN) C5a anaphylatoxin chemotactic receptor
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 944.15, ALogP 3.04, HBA 8, HBD 10, PSA 296.01, QED 0.03
Compound (SMILES): CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: DOUBWNUTSZWILP-YUNYQGQASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 900.14, ALogP 1.71, HBA 9, HBD 10, PSA 292.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: VDAJWPQARAZPNL-JNNULYRASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 872.04, ALogP 0.41, HBA 9, HBD 10, PSA 309.32, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CC1c2ccccc2-c2ccccc21)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: VOVLJQNAYDKDHD-STZOHRQGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 > 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 977.22, ALogP 3.1, HBA 9, HBD 9, PSA 293.53, QED 0.03
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: OKFVMECWBYHOID-TWAYTZQMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1014.29
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: UUICNFFOSAQRRB-YUNYQGQASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of binding of [125I]C5a to human polymorphonuclear leukocyte C5a receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 914.12, ALogP 1.24, HBA 9, HBD 10, PSA 309.32, QED 0.03