lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIKey: HLXBUKYOKGQEDD-MRXNPFEDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 464.56, ALogP 2.66, HBA 9, HBD 4, PSA 123.47, QED 0.33
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCO)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SIDSSTAVUKNHFG-GOSISDBHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 508.61, ALogP 2.68, HBA 10, HBD 4, PSA 132.7, QED 0.26
Compound (SMILES): COCCO[C@@H]1CCN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C1
InChIKey: DIZTWKKXOXSRQF-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 522.64, ALogP 3.33, HBA 10, HBD 3, PSA 121.7, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: STTWKDVRVDYNAH-JOCHJYFZSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 577.72, ALogP 3.02, HBA 11, HBD 3, PSA 124.94, QED 0.25
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCN5CCN(C)CC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: UMXZZNNMKDFYAG-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 590.76, ALogP 2.93, HBA 11, HBD 3, PSA 118.95, QED 0.24
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OCCCN5CCOCC5)C4)cc3)nn3cccc23)n[nH]1
InChIKey: CJSJFNXXOCNUIQ-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 591.74, ALogP 3.41, HBA 11, HBD 3, PSA 124.94, QED 0.21
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](OC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: CZZNTJJSXZNFKL-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.66, ALogP 4.48, HBA 9, HBD 3, PSA 112.47, QED 0.31
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@@H](NC(=O)C(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIKey: SYOBTEQVKWAJIS-LJQANCHMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Binding affinity to Aurora kinase A catalytic domain by competition binding assay
Measurement: Kd = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 533.66, ALogP 3.44, HBA 9, HBD 4, PSA 132.34, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: FBJJTADJCCUOEE-WAKHICSFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 777.89, ALogP 0.84, HBA 8, HBD 9, PSA 262.32, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SBBXWSHQNZDMKW-DFTMSFNUSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 784.92, ALogP 0.71, HBA 9, HBD 10, PSA 279.89, QED 0.05
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RKMGYRGLTFKANB-NNBHCPOASA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Receptor Binding Assay with 125I-Ghrelin: Competition experiments were performed by incubating 50 μg of LLC-PK1 membranes expressing human GHS-R1a with 15 fmol of 125I-Ghrelin and increasing concentrations of unlabeled ghrelin or with increasing concentrations of azapeptides derivatives in 0.5 mL of binding buffer. Bound radiolabelled ligand was separated from free by filtration on Whatman GF/C filters pretreated with a 1% polyethylenimine solution. Filters were washed with 2×3 mL of washing buffer (50 mM Tris-HCl, pH 7.3, 10 mM MgCl2, 2.5 mM EDTA, 0.015% Triton X-100). Filters were counted in a LKB gamma counter. Curves were analyzed using Prism software (GraphPad Software Inc).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 774.88, ALogP -0.57, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(N)=O
InChIKey: OZAFXYOETBBYKW-HDSXGYDGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 793.89, ALogP 0.54, HBA 9, HBD 10, PSA 282.55, QED 0.06
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VLVLTJYWRZVAJZ-PDKHXXOHSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 793.93, ALogP 0.79, HBA 8, HBD 11, PSA 284.24, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKPQXPGWURDARD-IMWSGGQMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 850.04, ALogP 2.16, HBA 8, HBD 10, PSA 275.45, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MUMKCCWCLOOQTB-HNBGBRIGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 800.97, ALogP 0.4, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZYIVLRIWQBPGDC-VTWNOCJXSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 840, ALogP 0.88, HBA 9, HBD 11, PSA 304.13, QED 0.04
Compound (SMILES): CC(C)CN(NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O
InChIKey: WUBJNGRVHRATEF-DPJXOFTMSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 859, ALogP 2, HBA 8, HBD 10, PSA 278.11, QED 0.05
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OBGVWLVIDUXUPO-GHWGHFODSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 768.92, ALogP 1, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AKLWZCFAFVCJDE-FAFCAGHDSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Receptor Binding Assay with 125I-Ghrelin: Competition experiments were performed by incubating 50 μg of LLC-PK1 membranes expressing human GHS-R1a with 15 fmol of 125I-Ghrelin and increasing concentrations of unlabeled ghrelin or with increasing concentrations of azapeptides derivatives in 0.5 mL of binding buffer. Bound radiolabelled ligand was separated from free by filtration on Whatman GF/C filters pretreated with a 1% polyethylenimine solution. Filters were washed with 2×3 mL of washing buffer (50 mM Tris-HCl, pH 7.3, 10 mM MgCl2, 2.5 mM EDTA, 0.015% Triton X-100). Filters were counted in a LKB gamma counter. Curves were analyzed using Prism software (GraphPad Software Inc).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 784.92, ALogP -0.14, HBA 9, HBD 9, PSA 279.55, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCN1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VFDZTAHFSNRCFL-KFIRFVBASA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Receptor Binding Assay with 125I-Ghrelin: Competition experiments were performed by incubating 50 μg of LLC-PK1 membranes expressing human GHS-R1a with 15 fmol of 125I-Ghrelin and increasing concentrations of unlabeled ghrelin or with increasing concentrations of azapeptides derivatives in 0.5 mL of binding buffer. Bound radiolabelled ligand was separated from free by filtration on Whatman GF/C filters pretreated with a 1% polyethylenimine solution. Filters were washed with 2×3 mL of washing buffer (50 mM Tris-HCl, pH 7.3, 10 mM MgCl2, 2.5 mM EDTA, 0.015% Triton X-100). Filters were counted in a LKB gamma counter. Curves were analyzed using Prism software (GraphPad Software Inc).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 823.96, ALogP 0.34, HBA 9, HBD 10, PSA 295.34, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CABFDYSIKQWOJM-APCIBVSVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 10060 nM (pChEMBL 5)
Descriptors: MW 834.98, ALogP 0.95, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OHWLNOHOUKGMFT-SNBYGVJCSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Receptor Binding Assay with 125I-Ghrelin: Competition experiments were performed by incubating 50 μg of LLC-PK1 membranes expressing human GHS-R1a with 15 fmol of 125I-Ghrelin and increasing concentrations of unlabeled ghrelin or with increasing concentrations of azapeptides derivatives in 0.5 mL of binding buffer. Bound radiolabelled ligand was separated from free by filtration on Whatman GF/C filters pretreated with a 1% polyethylenimine solution. Filters were washed with 2×3 mL of washing buffer (50 mM Tris-HCl, pH 7.3, 10 mM MgCl2, 2.5 mM EDTA, 0.015% Triton X-100). Filters were counted in a LKB gamma counter. Curves were analyzed using Prism software (GraphPad Software Inc).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ULBKJPIZMQDQBL-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): C[C@H](N)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QHXNOHMVHGSCFK-ZXPXEFADSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 768.92, ALogP 1, HBA 8, HBD 9, PSA 259.66, QED 0.05
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: LMKUCXMEOPPASU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.95, ALogP 4.6, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: FOEQHKOSOICMEF-QIELNMHASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 15 min
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 601.68, ALogP 5.98, HBA 7, HBD 2, PSA 123.27, QED 0.3
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2CCCCC2)CC[C@@]3(O)[C@H]1C5
InChIKey: UBVJHEKMLKBDNQ-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 438.57, ALogP 2.8, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)C2C4CC6CC(C4)CC2C6)CC[C@@]3(O)[C@H]1C5
InChIKey: LYUKLDQOCSAAMK-OIABEBCFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 490.64, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZLHDSOVTSCMPOY-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 572.44, ALogP 3.44, HBA 5, HBD 2, PSA 71.03, QED 0.42
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-FSTJURTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2I)CC[C@@]3(O)[C@H]1C5
InChIKey: HHORYSZRGCFXKS-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(I)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZISOIKOPLKBFRV-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(F)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ZEFHXWPNPMUZMJ-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 18.19 nM (pChEMBL 7.739999771118164)
Descriptors: MW 450.51, ALogP 2.67, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Cl)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: HRVGWDUFZULIOB-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 466.96, ALogP 3.18, HBA 5, HBD 3, PSA 82.03, QED 0.6
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Br)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: YJXXUPOFOPPAEH-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 23.37 nM (pChEMBL 7.630000114440918)
Descriptors: MW 511.42, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.55
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIKey: ICTZOEZBPMQWSH-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 60.78 nM (pChEMBL 7.21999979019165)
Descriptors: MW 432.52, ALogP 2.53, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: HFODSDRCVJYFFV-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 446.55, ALogP 2.84, HBA 5, HBD 3, PSA 82.03, QED 0.63
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(C(F)(F)F)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: GVNPFGAZPGVTKN-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 500.52, ALogP 3.55, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(OC)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: WVTVPYABMLYHBG-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 17.22 nM (pChEMBL 7.760000228881836)
Descriptors: MW 462.55, ALogP 2.54, HBA 6, HBD 3, PSA 91.26, QED 0.59
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: ANIPKBHQLXNORM-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.54, ALogP 2.11, HBA 6, HBD 4, PSA 108.05, QED 0.42
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N(C)C)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: XHAMWGGTNUZLED-RDGDOILBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 51.35 nM (pChEMBL 7.289999961853027)
Descriptors: MW 475.59, ALogP 2.6, HBA 6, HBD 3, PSA 85.27, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(O)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: CXONYIWQLLTLGQ-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 11.25 nM (pChEMBL 7.949999809265137)
Descriptors: MW 448.52, ALogP 2.24, HBA 6, HBD 4, PSA 102.26, QED 0.54
Compound (SMILES): C=CC[C@@]1(c2cccc(C3(C(F)(F)F)N=N3)c2)C(=O)NC(=O)N(C)C1=O
InChIKey: XOFGLRKYNSZCQZ-CQSZACIVSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Activation of human alpha1beta3gamma2L GABA A receptor expressed in HEK293 cells assessed as increase in [3H]muscimol binding by scintillation counting assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.3, ALogP 2.39, HBA 5, HBD 1, PSA 91.2, QED 0.66
Compound (SMILES): O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: ZDDJRBHUFZCORZ-JQCMHQHXSA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A1AR
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.79, ALogP 0.56, HBA 10, HBD 5, PSA 172.08, QED 0.31
Compound (SMILES): COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XOTIHNLKQLTTCS-XNIJJKJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]2-chloro-N6-cyclopentyladenosine from human A1AR
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.84, ALogP 1.87, HBA 12, HBD 3, PSA 150.08, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GYWXTRVEUURNEW-TVDBPQCTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at Homo sapiens (human) adenosine A2b receptor expressed in CHO cells
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.36, ALogP -1.24, HBA 10, HBD 5, PSA 145.78, QED 0.46
Compound (SMILES): CCC1COc2c(N3CCCC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: AQFXWTYTJAHYTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 4.64, HBA 5, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): CCC1COc2c(N3CCN(C)CC3)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23.Cl
InChIKey: LWZPALMHAHIKPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.65, ALogP 3.8, HBA 6, HBD 1, PSA 66.81, QED 0.71
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-GFCCVEGCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 2866 nM (pChEMBL 5.539999961853027)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-LBPRGKRZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 4652 nM (pChEMBL 5.329999923706055)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-TWLOVUBOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): C[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-HDDXYUSQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-HHUAMSDTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CC[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-IEEVTGIFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: LOXUZEQLPYVKQR-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc2c3c([nH]c2c1)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: YXSHPPFCJPOWHN-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Cl)cccc4c3C2)CC1
InChIKey: GPRFWQGDRLPCOZ-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.93, ALogP 3.68, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: DKGVOSFCHAMVHO-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.51, ALogP 3.34, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)CC1
InChIKey: AQGUNNOFRISWLL-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.38, ALogP 3.79, HBA 3, HBD 2, PSA 88.99, QED 0.72
Compound (SMILES): N#Cc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: GGFOMXPLOGYLIO-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.5, ALogP 2.9, HBA 4, HBD 2, PSA 112.78, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(C(F)(F)F)cccc4c3C2)CC1
InChIKey: YRLSAGVJGNJNON-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.48, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.73
Compound (SMILES): COc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: ZJIQEAXGKFPTII-IAGOWNOFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): CSc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: IAKLMYSRERBHEH-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.58, ALogP 3.75, HBA 4, HBD 2, PSA 88.99, QED 0.71
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(OC(F)(F)F)cccc4c3C2)CC1
InChIKey: VGFYFZDIJPOBAY-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.48, ALogP 3.93, HBA 4, HBD 2, PSA 98.22, QED 0.7
Compound (SMILES): CCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: SPHFEUCZJLRVNK-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 434.54, ALogP 3.43, HBA 4, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
InChIKey: VXPOIFZDIIJPQO-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.58, ALogP 2.43, HBA 5, HBD 2, PSA 123.13, QED 0.71
Compound (SMILES): Cc1nc2ccc(Nc3c(C)c(N[C@H]4CCCNC4)nc4ccnn34)cc2s1
InChIKey: MHAZFQTWVWWROD-HNNXBMFYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.52, ALogP 3.86, HBA 8, HBD 3, PSA 79.17, QED 0.49
Compound (SMILES): COCCOc1ccc(Nc2c(C)c(N[C@H]3CCCNC3)nc3ccnn23)cc1
InChIKey: JPEZXBCEWYKFBS-KRWDZBQOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 396.5, ALogP 2.97, HBA 8, HBD 3, PSA 84.74, QED 0.5
Compound (SMILES): CC(C)C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: QFVWNWUBYUMAPA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 295.39, ALogP 2.96, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): O=C1CCc2cc(C(C3CC3)n3ccnc3)cc3c2N1CC3
InChIKey: CPGZFWITSZFDAF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 293.37, ALogP 2.72, HBA 3, HBD 0, PSA 38.13, QED 0.87
Compound (SMILES): C=C(c1cc2c3c(c1)CCN3C(=O)CC2)n1ccnc1
InChIKey: AHCDMEKROUDJMW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79 MZh cells using deoxycorticosterone substrate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 265.32, ALogP 2.24, HBA 3, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): COc1ccc(C(c2cc3c4c(c2)CCN4C(=O)CC3)n2ccnc2)cc1
InChIKey: DUGRTHFSQYWGTH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental CYP19 using androstenedione substrate
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.43, ALogP 3.36, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1cc2oc3ncc(OCc4ccccc4)c(-c4ccccc4)c3c2cc1O
InChIKey: CJWAJDFFNKNLST-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 381.43, ALogP 6.24, HBA 4, HBD 1, PSA 55.49, QED 0.4
Compound (SMILES): Oc1cc2c(oc3ncc(OCc4ccccc4)c(-c4ccccc4)c32)c2ccccc12
InChIKey: UAEAEQPMGPMIFQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GST-fused GSK-3beta expressed in insect Sf9 cells using RBER-CHKtide as substrate assessed as incorporation of 33Pi after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.46, ALogP 7.09, HBA 4, HBD 1, PSA 55.49, QED 0.33
Compound (SMILES): CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13
InChIKey: CMKFQVZJOWHHDV-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4D5
Assay: Antagonist activity against mouse TRPM8 expressed in T-REx HEK cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ accumulation pre-incubated for 3 mins prior to icilin stimulation by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 3.18, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: FTCUCNANDOCSHQ-PRCIMEDXSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 555.33, ALogP 5.54, HBA 3, HBD 2, PSA 75.43, QED 0.49
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: IPXCMYKDOHLHDR-CRHVVPOVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.34, ALogP 5, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: SXVPPLOMCQSJMY-CRHVVPOVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.44, ALogP 5.13, HBA 4, HBD 2, PSA 84.66, QED 0.48
Compound (SMILES): NC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TUDINUHHPSENND-VYTWWXLVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 580.45, ALogP 4.59, HBA 4, HBD 2, PSA 84.66, QED 0.5
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: WFRXEZYSVYRRFE-QHCPKHFHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.44, ALogP 4.01, HBA 3, HBD 2, PSA 68.44, QED 0.54
Compound (SMILES): CN1CCN(C(=O)[C@H](COCc2ccccc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: NEXRPVDFTJNSMM-QFIPXVFZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.43, ALogP 3.5, HBA 4, HBD 1, PSA 61.88, QED 0.62
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: TYAVMDLBFYORIC-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 529.3, ALogP 4.83, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: RWTBFMYLCXHAKG-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.85, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CN1CCN(C(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: YNGDZADJXARDMA-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.3, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: WXGCKASPTGCGFN-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 531.31, ALogP 5.08, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
InChIKey: BAEIXDSVHABCNB-NRFANRHFSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.32, ALogP 4.54, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-ITFWNDTMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-USDFZVHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 by Dixon plot assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: DSLRRJIAXNZCSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.95, ALogP 4.6, HBA 4, HBD 2, PSA 91.92, QED 0.46
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: XFTCXYNSTYIUTL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.98, ALogP 4.64, HBA 4, HBD 2, PSA 91.92, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)Nc3cccc(C#N)c3)[nH]c3ccc(Cl)cc23)c1
InChIKey: OZSNELDBNBGSAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 463.95, ALogP 5.39, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(C#N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: JUVOVWZCQHREFI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)10:1 and [3H]-dTTP substrate
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 477.97, ALogP 5.07, HBA 4, HBD 2, PSA 102.82, QED 0.42
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(F)cc1
InChIKey: OPLCYWPYFIJWRN-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 640.72, ALogP 2.5, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RGYGFWCKRIHANQ-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc(Cl)c1
InChIKey: VLUBSZRNSOYUGD-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 7.66 nM (pChEMBL 8.119999885559082)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1Cl
InChIKey: DHCJRZRLORZUHS-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 657.17, ALogP 3.01, HBA 6, HBD 6, PSA 183.64, QED 0.13