lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccccc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: FMPFCOAFSRWRFJ-UMIAIAFLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at recombinant human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP accumulation by scintillation proximity assay in presence of [125I]-cAMP
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 410.51, ALogP 3.89, HBA 4, HBD 2, PSA 78.87, QED 0.66
Compound (SMILES): Cl.O=C(O)c1ccc(C2(NC(=O)[C@H]3CCCCN3CCOc3ccccc3)CC2)cc1
InChIKey: JSDMRLAQHCAIJJ-ZMBIFBSDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at recombinant human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP accumulation by scintillation proximity assay in presence of [125I]-cAMP
Measurement: IC50 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 408.5, ALogP 3.42, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)C1CCCCC1
InChIKey: CKAFUNPJPCPMTQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 481.59, ALogP 4.45, HBA 6, HBD 4, PSA 124.69, QED 0.45
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)N(C)C
InChIKey: GXZGXMAMFBJOLJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 442.52, ALogP 3.03, HBA 6, HBD 4, PSA 127.93, QED 0.53
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)N1CCOCC1
InChIKey: DMCPDWIOTIBIEG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 484.55, ALogP 2.8, HBA 7, HBD 4, PSA 137.16, QED 0.48
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccco1
InChIKey: QZLDWSFSFMYFDA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 465.51, ALogP 3.78, HBA 7, HBD 4, PSA 137.83, QED 0.41
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NCc1ccc(C(F)(F)F)cc1
InChIKey: NYJJEDZAPVQCSV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.56, ALogP 5.56, HBA 6, HBD 4, PSA 107.62, QED 0.3
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: PCXXBVFSPGZVLT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 543.54, ALogP 5.2, HBA 6, HBD 4, PSA 124.69, QED 0.32
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1cccnc1
InChIKey: ZZJXOBKVROBVJQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.53, ALogP 3.58, HBA 7, HBD 4, PSA 137.58, QED 0.4
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(C)nc1
InChIKey: RDQAVNSBZVTDPS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 490.56, ALogP 3.89, HBA 7, HBD 4, PSA 137.58, QED 0.38
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1cnc2ccccc2c1
InChIKey: BYUWYXKBXJUDHH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 526.59, ALogP 4.73, HBA 7, HBD 4, PSA 137.58, QED 0.27
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(OC)nc1
InChIKey: ZOJHRXJTOJIJNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 506.56, ALogP 3.59, HBA 8, HBD 4, PSA 146.81, QED 0.36
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1
InChIKey: DMSSJGUAIMGOKZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.53, ALogP 4.6, HBA 7, HBD 4, PSA 137.58, QED 0.33
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)c1ccc(F)nc1
InChIKey: XXOKQDNUZDLGCK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494.52, ALogP 3.72, HBA 7, HBD 4, PSA 137.58, QED 0.3
Compound (SMILES): O=C(NCCc1ccc(CN2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: HAKKERAGHOXDDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.97, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2)CC1
InChIKey: ZGQSHOMCFXQQCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 476.02, ALogP 4.64, HBA 3, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MNKSLZNPCRRMKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 473.59, ALogP 4.57, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(CCN(C)C(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: MGORRVRDTUOGIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.62, ALogP 4.91, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CC(=O)CNC1CCN(Cc2ccc(CCNC(=O)c3ccc(-c4ccc(F)cc4)cc3)cc2)CC1
InChIKey: ARFXECJNWZZFLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.62, ALogP 4.61, HBA 4, HBD 2, PSA 61.44, QED 0.44
Compound (SMILES): CCNC(=O)N(C)Cc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2F)cc1
InChIKey: GBMCACAKPAOTOV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.97, ALogP 5.28, HBA 2, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: XKNDXALUSFQZAX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity against rat MCHR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: UWQLUXHEVKAZSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 430.98, ALogP 5.91, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIKey: YMOPRQZMFXJLSA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.98, ALogP 4.38, HBA 4, HBD 1, PSA 68.45, QED 0.56
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)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QTGLDSNZORTQEK-PIHYJXJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1088.28
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](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UBWLAYRWNUNYHG-WEIIMGFKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1088.28
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](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CRWGRYHHKDTXFC-WJXGUONOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 1088.28
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](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BBJOQSQVKOIBHK-PIHYJXJMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UYKWHGIEHONMDL-STRGRRRESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DLVAKQPHOINITK-KBPLZZKXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AWLXWEMCGRJJAO-ABFVQYSZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: CQUKLRIOLMQYDE-STRGRRRESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 1102.31
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)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CHPABUPLIAAUIT-GYZURFONSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1102.31
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)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WLYFDIRUCOZYRB-YAHXOJCFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 1102.31
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)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BLUHVPTUPSCCBC-PGMQRQGHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1102.31
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](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIVHBXZYYYPXHW-PRXASQLMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1102.31
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(C#N)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: LJRAXCSBVHQEAK-OTCZLQCGSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at recombinant human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP accumulation by scintillation proximity assay in presence of [125I]-cAMP
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 421.5, ALogP 3.37, HBA 5, HBD 2, PSA 102.66, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCCN1CCOc1ccc(F)cc1)c1ccc(C(=O)O)cc1.Cl
InChIKey: ZFAWZYKQRSYYLC-SWSMCDPZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at recombinant human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-stimulated cAMP accumulation by scintillation proximity assay in presence of [125I]-cAMP
Measurement: IC50 = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 414.48, ALogP 3.63, HBA 4, HBD 2, PSA 78.87, QED 0.69
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](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: KRKYTJXTDCSSJS-PGMQRQGHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1102.31
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](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: HBAGIZNHOXCGJI-YAHXOJCFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAISFSHHKXHKOI-JGNQAYRUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ONWSRSOVEDSAJV-PFOQGTFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WCVJJQCPIDBNFM-HEKKFFGGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YENCSZMEVJAKQJ-YMSCLFLVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: XMQSVPKHHVWBGS-SXZWXXKZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: UVCAZWPHVFRTMJ-PFOQGTFTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1116.34
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)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LGJDLKCHZMGHIM-QROJCATNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1116.34
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)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JBPCVEBLPIKYKT-RTFQWTSCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1116.34
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)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WPTWHZNTLXWKHC-HAGGNINDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 1116.34
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(NC(=O)c2cccc(CN3C(=O)OC[C@H]3Cc3ccccc3)c2)cc1
InChIKey: QXPGDMOHKPEQDS-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.6, ALogP 5.43, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DLPKFEIHGKNISM-BZZBYGRJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV-1 HXB2 gp41 N-terminal heptad repeat-mediated fusion between infected HL2/3 cells to target TZM-bl cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 4213.69
Compound (SMILES): Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)cc2)cc1
InChIKey: KFIBFLUHCJZUTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.01, ALogP 7.04, HBA 2, HBD 1, PSA 15.27, QED 0.39
Compound (SMILES): O=C(C#Cc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: JNOSYXLLGUQJNO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I-MCH] from human MCH receptor 1 expressed in CHO cell membranes by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.96, ALogP 5.98, HBA 2, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: HSFWTAVXXXJJRW-CAOOACKPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.98, ALogP 6.64, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN(CCCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: NIRCOASKORGSKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 433.04, ALogP 7.06, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): O=C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: VDTTVUDVHKAPMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433, ALogP 6.56, HBA 2, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): O=C(COc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: MHPRRIFCBPETQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.97, ALogP 6.01, HBA 3, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): CN(C(=O)/C=C/c1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: BEWRGASHJMEIJG-GIJQJNRQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.01, ALogP 6.67, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): O=C(NCc1ccc(-c2ccc(Cl)cc2)cc1)Nc1ccc(CN2CCCCC2)cc1
InChIKey: PNEQLTWPDVHRRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 433.98, ALogP 6.31, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): Clc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: ODSPZLQLPQOLJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 420.99, ALogP 5.83, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): Fc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: CFIVGUWEJMEWCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 3737 nM (pChEMBL 5.429999828338623)
Descriptors: MW 404.53, ALogP 5.31, HBA 4, HBD 1, PSA 41.05, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: UKHHETYTQCSWPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 416.57, ALogP 5.18, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc(CCCNc3ccc(CN4CCCCC4)cc3)nn2)cc1
InChIKey: ULODTCAXRIIVLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.55, ALogP 5.05, HBA 5, HBD 1, PSA 64.84, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CCC(=O)O)cc1
InChIKey: BVILYIQBHXIHEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at GPR41 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 4.25, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: TXJLEBKEZJIHEF-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at GPR41 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.36, ALogP 3.64, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: LADPDPKGTWEYMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at GPR41 (unknown origin) expressed in CHO cells by FLIPR calcium flux assay in presence of 0.1% bovine serum albumin
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.78, ALogP 3.99, HBA 5, HBD 1, PSA 85.45, QED 0.69
Compound (SMILES): CC1CCN(CCOc2ccc(C#Cc3ncc(-c4ccc(Cl)cc4)cc3F)cc2)CC1
InChIKey: MABBTFRQYAXJAE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 448.97, ALogP 6.05, HBA 3, HBD 0, PSA 25.36, QED 0.44
Compound (SMILES): OC[C@H]1CCCN1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIKey: GGTZHCUZWHTXIC-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.95, ALogP 4.64, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC[C@H]1CO
InChIKey: ZOKQZJZIENINDP-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Inhibition of muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 446.98, ALogP 4.95, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C[N+](C)(C)CCO
InChIKey: ZZGSCZHFDALRSL-DZGQJTOTSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 295 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 527.79, ALogP 6.59, HBA 3, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C)C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIKey: LJUWWSSLMLTXJZ-DZGQJTOTSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 295 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 831.32
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIKey: CNAFZWWRQFXBFA-WPWIBRCCSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 295 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 760.24
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C[N+](C)(C)CCO
InChIKey: GVUXEWAJOYKCFU-WPWIBRCCSA-M
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin with excitation at 295 nm after 30 mins by fluorescence spectrophotometric analysis
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC4)cc3)nn2)cc1
InChIKey: HHCFMFBXBGMIMS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 402.54, ALogP 4.79, HBA 5, HBD 1, PSA 50.28, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN(C)C)cc3)nn2)cc1
InChIKey: MOBSKCBBMWWXRY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 376.5, ALogP 4.26, HBA 5, HBD 1, PSA 50.28, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCOCC4)cc3)nn2)cc1
InChIKey: BATJAOQOPVVCFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.03, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC(O)C4)cc3)nn2)cc1
InChIKey: DZSBFILJNZKJGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.15, HBA 6, HBD 2, PSA 70.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1
InChIKey: OPZGAKRVINWIHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.15, HBA 6, HBD 2, PSA 70.51, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(NC(C)=O)CC4)cc3)nn2)cc1
InChIKey: SAYDHMAEZCXKDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 4.3, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): OC1CCN(Cc2ccc(NCCCc3ccc(OCc4ccccc4)nn3)cc2)CC1
InChIKey: MJYOVAQKEPMTHM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.06, HBA 6, HBD 2, PSA 70.51, QED 0.47
Compound (SMILES): OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FXIMXZUTJXQUOO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.27, HBA 6, HBD 2, PSA 70.51, QED 0.51
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: FMANFSUOSWWJNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.41, HBA 6, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)C1
InChIKey: KURYMMXNUSXWIX-HSZRJFAPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.97, ALogP 4.77, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIKey: MQOANKATOVPZEV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 452, ALogP 5.01, HBA 5, HBD 1, PSA 58.48, QED 0.46
Compound (SMILES): O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)C1
InChIKey: ZAJWCDMUELNBFR-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 4.24, HBA 6, HBD 1, PSA 67.71, QED 0.52
Compound (SMILES): OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIKey: QOJATLFQZGUAPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.97, ALogP 4.77, HBA 5, HBD 1, PSA 58.48, QED 0.51
Compound (SMILES): OCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: DARAALXZQWSOKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.55, ALogP 4.48, HBA 6, HBD 1, PSA 67.71, QED 0.48
Compound (SMILES): OC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIKey: XFYUYPSWQGVSKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.52, ALogP 4.25, HBA 5, HBD 1, PSA 58.48, QED 0.55
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(F)cc4)nn3)cc2)CC1
InChIKey: MZYXOMZPGDOVJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.57, ALogP 4.39, HBA 5, HBD 1, PSA 67.35, QED 0.48
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Cc4ccccc4)nn3)cc2)CC1
InChIKey: LGZBYUKKHXYCMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 4.18, HBA 5, HBD 1, PSA 67.35, QED 0.46
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1
InChIKey: HNLWHEXUEWHTOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 4.38, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): CN1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1
InChIKey: UOQSDEILBQECQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.9, ALogP 5.1, HBA 3, HBD 1, PSA 48.99, QED 0.49
Compound (SMILES): CC(C)Cc1cc(O)c(-c2ccccc2)c(=O)[nH]1
InChIKey: UOWQGZGDOQIXHE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 243.31, ALogP 2.95, HBA 2, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: YFAGHAKNGADZHQ-JHORPRTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1785.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: VPCCXCZBVZCUMN-OCMMLLIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1868.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: IVSSYPKEPXJYJO-JOWWEFQTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1882.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: QZMDMWUFBOFGMT-MDXJQSCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1908.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AJDLJFJVFRRIGJ-ASWDCKRBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1828.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: ZPIDSYNQAQCFOP-MSUJJKROSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1813.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(N)=O
InChIKey: ZZMLDIIIAOTFLN-POTQIHQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1010.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: RCBIUPIEZLMOGF-HJQRSUJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1940.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: HQTPTHGXKRXFCM-GISVDWGISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1900.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(N)=O
InChIKey: LZDHXQRGMOTDLR-BWQCSLNRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1914.23