lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: HXKFHHNEFCZKPG-VEKZNEBUSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibition of C5a binding to human C5aR expressed in HEK293 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 955.1, ALogP 0.53, HBA 10, HBD 9, PSA 293.12, QED 0.06
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2CCCCC21
InChIKey: PBQKXQCOAYIIAQ-FDWWKXGKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonism against bradykinin receptor B2 in guinea pig ileal tissue
Measurement: Kd = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1298.52
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: TWDTYJMEGITLBP-GEUARITBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1055.25
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BHIQIMLFSJYURU-BEGKBBJWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1001.2
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](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: IQLBYPCPYGLSQC-OIOIWEDZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1041.22
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: GDBQVVGENJRXGO-WKZCDKSUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1055.29
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QOZPHXSKYHWXNY-DRODSASKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1015.23
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: DFDCZNQATCGDRV-IURAFAQNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1077.3
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: BMAPOAMSOKHHLD-ZNLSIPTCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1069.32
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: IQSWKOJGUWKVIB-KBZSXKIQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1017.24
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](C2CCCCC2)NC1=O
InChIKey: FSSCMUHYLJNXAG-BHFWETOJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1057.31
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](c2ccccc2)NC1=O
InChIKey: PIBQDSQILSXEKV-BHFWETOJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 1051.26
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCC(C3CCCCC3)CC2)NC(=O)[C@H]2CC3CCCCC3N2C1=O
InChIKey: YDVSNISNWOTEQM-ZAFPHHHNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC5R expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1081.41
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](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(Cc3ccccc3)cc2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O
InChIKey: VSEDHYYTUINXNF-YGTIJORTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC4R expressed in CHO cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1083.34
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNNCZVVJJSCZNH-KOLUZXRDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1226.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KNNCZVVJJSCZNH-WPIMGRBNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1226.29
Compound (SMILES): CCCC(=O)N[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2ccccc2C1
InChIKey: JUVJYZGLTWZLKJ-MTOCZNIXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity against human melanocortin receptor hMC4R
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 806.97, ALogP 0.91, HBA 7, HBD 9, PSA 268.78, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@H](CN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: QHICZDNNQPJVJF-OMHJNMDRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human recombinant delta opioid receptor expressed in in CHO cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1969.27
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: KFLVOLBPEGAIIK-WMIMKTLMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 672.83, ALogP 0.51, HBA 9, HBD 7, PSA 222.81, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: UIMKLZHPVRXKRP-UBFYEMQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against Opioid receptor kappa 1 by opioid receptor binding assay: Inactive
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 795.03, ALogP 3.39, HBA 8, HBD 7, PSA 220.26, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
InChIKey: PDLFIYNGGUUVLF-PZYJALBSSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV 3CL protease after 10 mins
Measurement: Ki = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 634.7, ALogP 3.83, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
InChIKey: HWQCIVMCAIEOPT-XWLWVQCSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 440.46, ALogP -4.33, HBA 8, HBD 9, PSA 227.63, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: HDQKHLOQDCJGIV-HHXUSTKESA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Inhibition of rat NMDA NR2C receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 3100.42
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1C2CCCCC2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: JNMYUIOIISURGX-MFCQPPMASA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 3496.09
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
InChIKey: ICRNYXWGRAEVHK-BFPOHHCDSA-N
Target: Adrenomedullin receptor, AM2; CALCRL/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells assessed as effect on cAMP accumulation
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 3650.3
Compound (SMILES): CC(=O)O.CC(C)C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-IHBHCIFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 8.51 nM (pChEMBL 8.069999694824219)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(=O)O.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: CQOMFFDBVNJVDP-KBUZRCILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-naloxone binding to mu receptor in rat brain homogenate
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 568.68, ALogP -0.37, HBA 7, HBD 7, PSA 205.74, QED 0.15
Compound (SMILES): CC(=O)O.CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: IFHVUYVHQNPMQV-DKVOZMMNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 582.7, ALogP 0.02, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: JRRHGFZKNYEKNL-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 596.73, ALogP 0.41, HBA 7, HBD 7, PSA 205.74, QED 0.14
Compound (SMILES): CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: NGEIZKGBTUEZOD-JDCPXUKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 495.58, ALogP -0.11, HBA 6, HBD 6, PSA 162.65, QED 0.33
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC1=O
InChIKey: RZBOVQWKMHOZQH-DNTHEOLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-naloxone binding to mu receptor in rat brain homogenate
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 594.71, ALogP 0.03, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CNC1=O
InChIKey: CGBYGRYIQKCHJH-LYHZXGHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 566.66, ALogP -0.75, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC1=O
InChIKey: JMWZXXPNZPKFJU-KSAVMQLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 580.69, ALogP -0.36, HBA 7, HBD 7, PSA 191.75, QED 0.22
Compound (SMILES): CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC1=O
InChIKey: FVBMNJRVPFTJGJ-VHLUBNKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 608.74, ALogP 0.42, HBA 7, HBD 7, PSA 191.75, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: JHEHTMMTILCKIS-PLIIALOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 873.07, ALogP 0, HBA 12, HBD 10, PSA 301.24, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: PWFTWKGPVXCOLC-YCISHLJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibition of electrically evoked contractions in guinea pig ileum longitudinal muscle myenteric plexus
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 954.14, ALogP 1.08, HBA 13, HBD 11, PSA 324.13, QED 0.08
Compound (SMILES): CC(=O)O.CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: LGUZJRJHWIIKHM-VHLUBNKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 610.76, ALogP 0.8, HBA 7, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: FSUPVCRTIDVFRM-SGBLTFEXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 873.07, ALogP 0.15, HBA 12, HBD 10, PSA 301.24, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O
InChIKey: IYZWTOVPKFCKCW-CUKNGYHYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 831.03, ALogP -0.87, HBA 12, HBD 10, PSA 284.17, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PWZZAHNMTFDCLS-YCISHLJPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibition of electrically induced smooth muscle contractions of mouse vas deferens
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 953.16, ALogP 0.48, HBA 13, HBD 11, PSA 329.92, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: ILLATSRMKXLBOS-SDUZWARFSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 565.62, ALogP -1.5, HBA 8, HBD 8, PSA 237.25, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: DETDSGXQMKQDNJ-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 508.57, ALogP -0.39, HBA 7, HBD 7, PSA 194.16, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: DJKUAJMLBSOLFF-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 522.6, ALogP -0.35, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: MEXXBWHVPQDHNP-XXUMUBMXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 446.5, ALogP -1.57, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCCc1ccccc1)[C@@H](C)O)C(=O)O
InChIKey: UKIJAHRPMGIIOF-KOLYYURTSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 536.63, ALogP 0.04, HBA 7, HBD 7, PSA 194.16, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(F)c(F)c1)[C@@H](C)O)C(=O)O
InChIKey: VPSVLXPCERTAAH-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 558.58, ALogP -0.07, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: NHQFROHPNIZUKF-AKIOZOGOSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 460.53, ALogP -1.18, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): CCCCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: DGLIBFYKWHJASP-AUOOEQCUSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 474.56, ALogP -0.79, HBA 7, HBD 7, PSA 194.16, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: NRBYXUOJAWZKTA-SSGANFLRSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 514.62, ALogP -0.01, HBA 7, HBD 7, PSA 194.16, QED 0.16
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChIKey: COQNAUDJZKBTMO-OLKWYUCKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards Bradykinin receptor B2 in human S34 clone cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1363.59
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(I)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SLRIOOLBTDCCPO-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta opioid receptor was determined in rat brain using [H]-[p-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 890.82, ALogP 1.67, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LLSAWIGHKLJTIU-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta opioid receptor was determined in rat brain using [H]-[p-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 843.82, ALogP 1.82, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZZJQYPCWCUPXMY-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta opioid receptor was determined in rat brain using [H]-[p-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 782.92, ALogP 1.2, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXAWIFPTSDMCQN-OLAIZJASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta opioid receptor was determined in rat brain using [H]-[p-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 799.37, ALogP 1.71, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JMRAKKZUPDWVTJ-FKEBYFGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta opioid receptor was determined in rat brain using [H]-[p-Cl-Phe4]-DPDPE as radioligand
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 617.75, ALogP 0.33, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: SVFSXWWDSXBQLC-LEUOFYLZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.61, ALogP -2.81, HBA 7, HBD 7, PSA 238.41, QED 0.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)OCCCCCc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FEXKZMYMUOQGQV-ZXSIKICVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2522.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)Oc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: AFBZWXZBUVXHGW-JIKMUXTKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2502.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCCCCOP(=O)(O)OC2CCC(c3ccccc3)(c3ccccc3)CC2)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XGWXAQDCBYWHQN-KCLQMGKYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% rabbit serum albumin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2610.94
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: UYLKMCAJPYTSGJ-GNBUJSLZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 589.65, ALogP -2.08, HBA 7, HBD 8, PSA 250.44, QED 0.09
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC(C)(C)[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(N)=O
InChIKey: MWKMCIFWZIUKLZ-GQVYTNTCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Maximum agonist response for mouse melanocortin 5 receptor (MC5R)
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1082.32
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ALBLNOUHKYJANB-QJIWBYFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.65, ALogP -0.47, HBA 8, HBD 5, PSA 182.91, QED 0.16
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: BAKAWBMTKDZQCH-GGRUBCQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.62, ALogP -0.56, HBA 7, HBD 6, PSA 193.91, QED 0.17
Compound (SMILES): CNC(=N)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C(=O)OC
InChIKey: ZSOUCXHBVUTCNF-WKYCEPGPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.74, ALogP -0.29, HBA 8, HBD 7, PSA 204.8, QED 0.06
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FMRTYTBONSAXIF-GGRUBCQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.64, ALogP -1.16, HBA 7, HBD 6, PSA 199.7, QED 0.17
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: FOWRITAUQAONCE-LNILZMDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.66, ALogP -0.77, HBA 7, HBD 6, PSA 199.7, QED 0.17
Compound (SMILES): COC(=O)C(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GFSQQKCPLXCYPT-PUWBHAJGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.67, ALogP -0.08, HBA 8, HBD 5, PSA 182.91, QED 0.16
Compound (SMILES): CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: MBZDHMSAEWWRFD-LNILZMDTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.65, ALogP -0.17, HBA 7, HBD 6, PSA 193.91, QED 0.18
Compound (SMILES): CN(CC(N)=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RSBNAOOCIFSYBS-QJIWBYFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.66, ALogP -0.81, HBA 7, HBD 5, PSA 190.91, QED 0.19
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N
InChIKey: AVGMCYZFGPJTPW-VGORAETMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP -0.81, HBA 8, HBD 5, PSA 212.5, QED 0.07
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-LSTDLKDCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: UWLIKQFWZOPOAX-KLROISQLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOR (unknown origin) expressed in CHO cells
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1365.61
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AKYCNGLBGGKTAX-JBIUMHCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.67, ALogP -0.13, HBA 8, HBD 4, PSA 174.12, QED 0.18
Compound (SMILES): CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XXFHUWHJQJDUCI-QJIWBYFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.65, ALogP -0.21, HBA 7, HBD 5, PSA 185.12, QED 0.2
Compound (SMILES): C[S+]([O-])CC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: NSYBRHSOFZCYKH-RUCILLRTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.68, ALogP -1.84, HBA 7, HBD 7, PSA 238.08, QED 0.07
Compound (SMILES): COC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N
InChIKey: RRKLITDRRHHDOM-BIPRHWAESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Evaluated for the inhibition of [3H]EKC binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.69, ALogP -1.15, HBA 8, HBD 6, PSA 221.29, QED 0.06
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: DPVUQQDISRAKFA-ZMMAXQRCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.63, ALogP -2.42, HBA 7, HBD 9, PSA 259.23, QED 0.09
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KWGMXBJZDBBUHD-ZROJVYTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluation for the binding affinity by competitive inhibition of [3H]- CTOP binding
Measurement: IC50 > 22500 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 677.85, ALogP -0.3, HBA 11, HBD 9, PSA 223.34, QED 0.13
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-QCIOSCQESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory activity of the electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-HNRDJRCMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluation for the binding affinity by competitive inhibition of [3H]- CTOP binding
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: IEVGUHJUACDFNA-AMGAHSPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluation for the binding affinity by competitive inhibition of [3H]- CTOP binding
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 675.87, ALogP 1.12, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): C[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RUNRDTYBZFTQFP-JQSHXNIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluation for the binding affinity by competitive inhibition of [3H]- CTOP binding
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 661.85, ALogP 0.73, HBA 10, HBD 8, PSA 203.11, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)COCCOCCOCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JANXNGXRGZTCLF-YENKVUBUSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 841.88, ALogP -2.84, HBA 12, HBD 11, PSA 338.79, QED 0.03
Compound (SMILES): CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: FGSNBBSHVNLDMX-YUMQZZPRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 302.33, ALogP -1.74, HBA 5, HBD 5, PSA 150.62, QED 0.2
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: XIUBIMRSCFRWTN-SARDKLJWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1359.67
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-YWNCIPKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 on guinea pig cerebellum membranes by [3H]U-69593 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): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: GRBXFGIHXZSNPP-CRAPKXISSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1461.8
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: JODIVSAUHZHVHM-CRAPKXISSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1463.82
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: UFBNSKYNZDUWSN-WLQGSEEHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1387.72
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1CCc2cc3ccccc3cc21)C(N)=O
InChIKey: WQSGBFGBMHNIPB-OBQPEBBISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1423.75
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1CCc2ccccc21)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: GKKRAPYPAROMRG-YXRAUDDLSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1447.78
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NP(=O)(O)O)C(=O)NCC(N)=O
InChIKey: BSFXXKHCUFPVSC-ONGXEEELSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Displacement of [3H]9-cis-RA from retinoic X receptor gamma
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.32, ALogP -1.61, HBA 4, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: SBZPFJPXKMVSOT-OGIJMKMHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1359.67
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-FHWLQOOXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccsc1
InChIKey: VGFDMPDZPNMFII-YESZJQIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.62, ALogP 1.04, HBA 7, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1NCCc2ccccc21
InChIKey: GBNKGLWEDJOYBL-RYQLBKOJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 414.51, ALogP -0.19, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C1CCc2ccccc2N1
InChIKey: LFIGHRNZFXNOEV-YKOWGRMDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.51, ALogP 0.35, HBA 5, HBD 5, PSA 140.41, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-KSZLIROESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AZBAOXFFFLMUBH-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Tested for binding affinity against delta opioid receptor by displacing [3H]- DSLET radioligand from rat brain membrane preparations
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 487.56, ALogP 2.03, HBA 5, HBD 4, PSA 132.96, QED 0.38