lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: PHMWPKDBVRDSTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 524.6, ALogP 6.21, HBA 5, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): CC(=O)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: IPMDCBSNZZSZSG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.51, ALogP 5.26, HBA 6, HBD 0, PSA 91.7, QED 0.34
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1
InChIKey: KHSJUCKXCHDAKT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.51, ALogP 4.85, HBA 7, HBD 0, PSA 96.75, QED 0.36
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PMJFBHPGLDCWEG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 472.47, ALogP 6.08, HBA 5, HBD 0, PSA 74.63, QED 0.33
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-GDNBJRDFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1
InChIKey: GJTWOVYXQPOIHN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: YJRCEYRKXRXPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.22, ALogP 1.48, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: HYAJHLNECHQMLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.27, ALogP -1.15, HBA 6, HBD 4, PSA 150.8, QED 0.56
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: MMNZRPLKXCXVSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.36, ALogP 0.35, HBA 8, HBD 4, PSA 134.92, QED 0.62
Compound (SMILES): CNc1nc(NC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OXGBOINQFUIZKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.38, ALogP 0.21, HBA 8, HBD 4, PSA 134.92, QED 0.59
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1
InChIKey: QVFGWJZNSYEFOA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 449.47, ALogP 4.18, HBA 8, HBD 0, PSA 105.98, QED 0.42
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: FYNYGUYHKZWCAU-PZJWPPBQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of trypsin-activated recombinant human collagenase 1 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured after 20 mins by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.51, ALogP 1.98, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)nc1
InChIKey: QBRPDAWKEDPGHC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 439.91, ALogP 5.11, HBA 6, HBD 0, PSA 87.52, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
InChIKey: PYEFPDQFAZNXLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf in the presence of 100uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.46, ALogP 4.27, HBA 4, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
InChIKey: PUDTYTHERJACAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.16, ALogP 1.57, HBA 6, HBD 2, PSA 110.86, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1
InChIKey: HBANMLDDLMSTIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I expressed in Escherichia coli BL21
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 334.19, ALogP 1.44, HBA 6, HBD 2, PSA 110.86, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: DXALOHWMJGKTBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 297.3, ALogP -1.28, HBA 6, HBD 4, PSA 150.8, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: KWXXPQWVULHSSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.32, ALogP -1.24, HBA 6, HBD 4, PSA 150.8, QED 0.54
Compound (SMILES): C#CCCCCCCCCCCCCCCCC(=O)O
InChIKey: DZIILFGADWDKMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.45, ALogP 5.56, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1
InChIKey: BHCNBOYQRZMOET-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.53, ALogP 6.21, HBA 5, HBD 0, PSA 74.63, QED 0.29
Compound (SMILES): CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: WKRINZBUJBYXQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 339.38, ALogP 1.06, HBA 8, HBD 2, PSA 129.32, QED 0.77
Compound (SMILES): CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: OUZCKOBLSZETAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 353.4, ALogP 0.93, HBA 8, HBD 2, PSA 129.32, QED 0.72
Compound (SMILES): COc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: OYPDGCHJUOUHCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 325.35, ALogP 0.15, HBA 8, HBD 2, PSA 129.32, QED 0.77
Compound (SMILES): COc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: SQXSYGOKFJEWOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 339.38, ALogP 0.19, HBA 8, HBD 2, PSA 129.32, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
InChIKey: JBPMUXHYANUBMJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.63, ALogP 5.37, HBA 7, HBD 2, PSA 92.79, QED 0.32
Compound (SMILES): CCOc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
InChIKey: VNLQTNPEUBKUHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.43, ALogP 0.97, HBA 8, HBD 2, PSA 129.32, QED 0.67
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1
InChIKey: JYJLUJUISXAZAF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effective concentration required against human histamine H3 receptor was determined by the inhibition of the cAMP stimulated beta-galactosidase transcription in SK-N-MC cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 262.74, ALogP 3.45, HBA 1, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: UTAGRFZAWOLQHO-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): Clc1ccc(C2CC3CNC2C3)cn1
InChIKey: ISACHQOCISQFPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]-BTX binding to Nicotinic acetylcholine receptor alpha-7 of rat hippocampal membranes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: MKCPCDUXKIKLCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effective concentration required against human histamine H3 receptor was determined by the inhibition of the cAMP stimulated beta-galactosidase transcription in SK-N-MC cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 369.21, ALogP 2.16, HBA 2, HBD 1, PSA 39.34, QED 0.78
Compound (SMILES): CN1CCC(C(O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: SUTGXNOYPAKZBG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effective concentration required against human histamine H3 receptor was determined by the inhibition of the cAMP stimulated beta-galactosidase transcription in SK-N-MC cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.78, ALogP 3.2, HBA 2, HBD 2, PSA 39.26, QED 0.89
Compound (SMILES): O=C1C(c2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIKey: DVTNAPPKBSPOMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Mu opioid receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 429.39, ALogP 5.7, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: ANNPALXBOKTDBF-VYIIXAMBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition concentration required against caspase-8
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.28, ALogP 2.74, HBA 5, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1
InChIKey: XGNLXIVLBLLTIG-HOEZUYQWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of 50% of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 400.43, ALogP 2.08, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): CN(C)CCNC(=O)c1nc2cc(Cl)ccc2[nH]1
InChIKey: VGYKBDNOSMIDBE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 266.73, ALogP 1.51, HBA 3, HBD 2, PSA 61.02, QED 0.88
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1
InChIKey: ZHCXOELPVFPGHI-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory concentration against TNF-alpha release in LPS treated whole blood
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 452.5, ALogP 2.12, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CN1CCC(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: FHRAPXRGARHUGJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Effective concentration required against human histamine H3 receptor was determined by the inhibition of the cAMP stimulated beta-galactosidase transcription in SK-N-MC cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.77, ALogP 3.35, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1
InChIKey: MOIWSUQWIOVGRH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of mouse bone-marrow mast cell chemotaxis mediated by histamine H4 receptor
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 278.74, ALogP 1.6, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CC(OC(=O)/C=C/c1ccc(O)cc1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1
InChIKey: BJDMHAYLPGRUFH-XRBUDWHNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.4, ALogP 1.77, HBA 7, HBD 2, PSA 110.13, QED 0.54
Compound (SMILES): Clc1ccc(C2CC3CCCCC2N3)cn1
InChIKey: PSZQXCJRVPDKIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cortical membranes
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 236.75, ALogP 3.12, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C\C(=O)OC(C)C(=O)[C@H]2C[C@@H]2[C@H](O)[C@H]2CC=CC(=O)O2)cc1
InChIKey: XGNLXIVLBLLTIG-WPSBYKAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES co-receptor of chemokine receptor 5 induced calcium signal in U-87-CCR5 cells by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.08, HBA 7, HBD 1, PSA 99.13, QED 0.53
Compound (SMILES): CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 5400.1 nM (pChEMBL 5.269999980926514)
Descriptors: MW 556.77, ALogP 7.05, HBA 6, HBD 1, PSA 88.85, QED 0.13
Compound (SMILES): N#Cc1ccc(NCCNCC(=O)N2N=CCC2C#N)nc1
InChIKey: XNYVGGJJENHRBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 297.32, ALogP 0.07, HBA 7, HBD 2, PSA 117.2, QED 0.72
Compound (SMILES): O=C1Nc2c(Cl)ccc(OCCO)c2C2(CCCCC2)N1
InChIKey: JMCCOEJBVQAXPU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 310.78, ALogP 3.01, HBA 3, HBD 3, PSA 70.59, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(COc2ccc(Cl)c3c2C2(CCCCC2)NC(=O)N3)o1
InChIKey: LRJDXDRKLRBINJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 partially purified from MCF-7 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.88, ALogP 4.98, HBA 5, HBD 2, PSA 89.8, QED 0.67
Compound (SMILES): NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MJWHBKTUULEGMJ-KAYWLYCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-1 receptor at 10 uM
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 532.09, ALogP 2.89, HBA 5, HBD 3, PSA 90.7, QED 0.44
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: XMJAJFVLHDIEHF-CRBRZBHVSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of human TRPV3 expressed in CHO cells assessed as reduction in 2-APB induced channel current at +80 mV by whole-cell patch clamp electrophysiology
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 332.44, ALogP 2.77, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(-c2nn(C)/c(=N/C3CCCCC3)s2)cc1
InChIKey: HMLIQWYFUWNFED-ZPHPHTNESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Scintillation Proximity Assay: The assay method used was a scintillation proximity assay (SPA) (obtained from GE Healthcare, Product Code TRKQ7100), with [3H]-cGMP as the substrate (SPA manual, Amersham Biosciences). Purified human PDE7A and PDE7B (obtained from BPS Bioscience, San Diego, Calif.) were diluted and stored in a solution containing 25 mM Tris-Cl (pH 8.0), 100 mM NaCl, 0.05% Tween 20, 50% glycerol, and 3 mM DTT. PDE7 assays were carried out in the following reaction mixture (final concentrations): 50 mM Tris-Cl (pH 8.0), 8.3 mM MgCl2, 1.7 mM EGTA, 0.5 mg/ml BSA, 5% DMSO (except for OM056 which was in 2.5% DMSO) and 2 ng PDE7A or 0.2 ng PDE7B recombinant protein in a final volume of 0.1 mL.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.46, ALogP 3.34, HBA 5, HBD 1, PSA 59.28, QED 0.94
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2ccccc2F)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: TXSUTEHZKIBGJG-VSJLXWSYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 654.23, ALogP 4.9, HBA 5, HBD 3, PSA 76.71, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCN(C)CCCP(=O)(O)O
InChIKey: GHGMOTNOPRPKKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.5, ALogP 5.19, HBA 2, HBD 2, PSA 60.77, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCC1CCCN1CCCP(=O)(O)O
InChIKey: KZVBKYTVBGVQAA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.23
Compound (SMILES): CCCCCS(=O)(=O)CCCCCCCCCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21
InChIKey: LYJSJVYJLZOMCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.74, ALogP 7.75, HBA 5, HBD 2, PSA 79.53, QED 0.19
Compound (SMILES): Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIKey: OEBPANQZQGQPHF-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 405.46, ALogP 0.33, HBA 9, HBD 2, PSA 122.64, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(C(O)P(=O)(O)O)C1
InChIKey: ZEIHEVGZGIEZLO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.51, ALogP 4.51, HBA 3, HBD 3, PSA 81, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(=O)(O)O)C1
InChIKey: VYEUIGPXJOJLRN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.48, ALogP 4.26, HBA 3, HBD 3, PSA 81, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCCN1CCCP(=O)(O)O
InChIKey: UBEBIMAOSJLCDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.56, ALogP 6.11, HBA 2, HBD 2, PSA 60.77, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCN1CCCC1CCP(=O)(O)O
InChIKey: QJQFJIOSLMKJMG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 375.53, ALogP 5.72, HBA 2, HBD 2, PSA 60.77, QED 0.27
Compound (SMILES): CONC(=O)[C@H]1CCCN(C)[C@@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ZJOWVJCIVPTYBC-UPVQGACJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: inhibition of Matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 462.55, ALogP 3.45, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): N[C@@H](CC(=O)N1CCNCC1)Cc1ccccc1F
InChIKey: ZYVMQOXKKAGGNG-GFCCVEGCSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of prolidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.33, ALogP 0.52, HBA 3, HBD 2, PSA 58.36, QED 0.83
Compound (SMILES): CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
InChIKey: UISARWKNNNHPGI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCCCCCCCCc1ccc(C2CCC(CCP(=O)(O)O)N2)cc1
InChIKey: IILANYBHYYNGJK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.5, ALogP 5.34, HBA 2, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCN1CCC(O)(P(C)(=O)O)CC1
InChIKey: FXUWQRWIQRYKKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.53, ALogP 5.37, HBA 3, HBD 2, PSA 60.77, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC1CCCC(CCP(C)(=O)O)N1
InChIKey: CDEPDWBJGIUHRS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.56, ALogP 6.49, HBA 2, HBD 2, PSA 49.33, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCC(P(=O)(O)O)C1
InChIKey: GFAWKWDBAGVYFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCNC1CCCCC1CP(=O)(O)O
InChIKey: YNUQWTWRORYOFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.56, ALogP 6.01, HBA 2, HBD 3, PSA 69.56, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNC1CCC(P(=O)(O)O)C1
InChIKey: MVIUMKOQNNKAJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.51, ALogP 5.38, HBA 2, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
InChIKey: QUYMXKYHCFJIIB-SANRFLFRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 695.91, ALogP 3.08, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HXTMIBPLBAXENS-MZLWHXCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity towards human cathepsin L
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 743.95, ALogP 4.04, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
InChIKey: QPYZXCRQKIZTNC-BZYZTYLLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity towards human cathepsin B
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 701.82, ALogP 2.3, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): Clc1cc(I)cc(Cl)c1N=C1NCCN1
InChIKey: HSRPTPAPMBHRRJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.99, ALogP 2.78, HBA 1, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): CCCCCCCCCc1ccc(CN[C@H]2CCC[C@H](P(=O)(O)O)C2)cc1
InChIKey: HMJKTOOFFPXTGY-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 395.52, ALogP 5.56, HBA 2, HBD 3, PSA 69.56, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCC[C@H]1CC[C@H](CCP(=O)(O)O)N1
InChIKey: ODKLTWJRUVYDRU-VQTJNVASSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.53, ALogP 5.77, HBA 2, HBD 3, PSA 69.56, QED 0.24
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1
InChIKey: JXKQHDZUZGKDGO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 402.89, ALogP 4.84, HBA 4, HBD 0, PSA 43.06, QED 0.48
Compound (SMILES): CCCC1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: PEEUFKOCRYUIOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 3138 nM (pChEMBL 5.5)
Descriptors: MW 391.58, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CC(C)CCC(C)N1CCC(N2c3ccccc3CNS2(=O)=O)CC1
InChIKey: WQTBSMORPCLWMI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 365.54, ALogP 3.13, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)c1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NTPPZLBAUWCCNL-KNQAVFIVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.57, ALogP 4.7, HBA 4, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2CCc3ccccc3O2)cc1
InChIKey: GWYIZWZVKYKMGF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 455.51, ALogP 5.04, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWWNTQOKXLYOZ-RDGATRHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.39
Compound (SMILES): COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC(N)Cc2ccccc2F)cc1.O=C(O)C(F)(F)F
InChIKey: UDCBIFNDJPEZAH-ANQAEFHNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.57, ALogP 2.02, HBA 6, HBD 2, PSA 101.73, QED 0.54
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: VCXLVYDBFSASMP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 403.59, ALogP 3.66, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CNS3(=O)=O)CC2)CC1
InChIKey: BRTLZXPFXVSRKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]diprenorphine binding to human Opioid receptor mu 1
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 391.58, ALogP 3.52, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): CCCCCCCCCc1ccc(CN2CCC(P(=O)(O)O)C2)cc1
InChIKey: PRUUCTGBHIGGOH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.47, ALogP 4.73, HBA 2, HBD 2, PSA 60.77, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1
InChIKey: NGFCHDLVALKPTJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.46, ALogP 4.44, HBA 6, HBD 1, PSA 86.99, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: KIBPLHFGSWCUTN-QPPBQGQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 464.61, ALogP 5.13, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1CC(O)(P(C)(=O)O)CCN1
InChIKey: PMGFMZNAXWTMIY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.53, ALogP 5.42, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2Cc3ccccc3C2)CC1
InChIKey: SILNMLUBNWDOCT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 383.52, ALogP 2.47, HBA 3, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C2CCCCC2)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBTYXQJFOTYICC-NRLBSVEQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.59, ALogP 2.69, HBA 5, HBD 3, PSA 121.96, QED 0.52
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Cc3ccccc3O2)cc1
InChIKey: PUNPVQHDYGWYHY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.48, ALogP 4.65, HBA 5, HBD 1, PSA 77.76, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OCC(C)(C)Cc1ccccc1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: NMXQSPUYSZKXOQ-OFNKIYASSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.6, ALogP 4.99, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
InChIKey: GSVPLSGHPMZIOW-FWCANSBWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.47, ALogP 2.23, HBA 4, HBD 3, PSA 112.73, QED 0.58
Compound (SMILES): NC(CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(=O)O)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: UVBMYUVYOQGJAF-PTTASYIOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of Dipeptidylpeptidase VIII
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.54, ALogP 1.93, HBA 5, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: NDZSAXNYUWXFLL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 461.63, ALogP 4.53, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCOc2ccccc2)cc1
InChIKey: BCXKWNRNWURDCY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.47, ALogP 4.72, HBA 5, HBD 1, PSA 77.76, QED 0.41
Compound (SMILES): CCCCN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: VSDXQLNICFHYQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.69, ALogP 5.03, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-OAQYLSRUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Effect on the increase in cAMP formation induced by PGD-2 in the presence of bovine serum albumin in CHO cells expressing human Prostaglandin D2 receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(N)=O)S3(=O)=O)CC2)CC1
InChIKey: VCCPPOHHPHYIQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor mu 1
Measurement: EC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 448.63, ALogP 2.72, HBA 4, HBD 1, PSA 86.95, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIKey: QTPYRNAKLBXKNP-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.51, ALogP 3.75, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCCCCc1nn[nH]n1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: OQJWBSIHMNUSGU-RAOUYDSVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.49, ALogP 0.73, HBA 6, HBD 3, PSA 129.89, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1Nc1ccccc1
InChIKey: KIWODJBCHRADND-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 = 2807 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.47, ALogP 3.41, HBA 6, HBD 2, PSA 80.95, QED 0.46
Compound (SMILES): Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: GMYFQAHYWIYNES-PFKOEMKTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]AMG accumulation
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 458.46, ALogP 1.44, HBA 9, HBD 5, PSA 149.82, QED 0.33
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2COc3ccccc3C2)cc1
InChIKey: YSSBWOZPOQDJSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.51, ALogP 4.9, HBA 5, HBD 1, PSA 77.76, QED 0.45
Compound (SMILES): Cc1cc(C)nc(/N=C(\N)NCCc2ccccc2)n1
InChIKey: FVBRWQIUJUHLKQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 269.35, ALogP 1.87, HBA 3, HBD 2, PSA 76.19, QED 0.66
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CRPZBEVSSSRFRT-BVAGGSTKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.66, ALogP 5.91, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): CC(C)C1CCC(N2CCC(N3c4ccccc4CN(CC(=O)OC(C)(C)C)S3(=O)=O)CC2)CC1
InChIKey: ARSNLQCMDVFQDA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 505.73, ALogP 4.57, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: XECAIYOLUPUKEJ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)C(=O)[C@H](CCCCNC(=O)N1CCOCC1)NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)c1ccccc1
InChIKey: BSRQMYCWEZBYDT-YWEHKCAJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 610.73, ALogP 4.29, HBA 6, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): O=S1(=O)NCc2ccccc2N1C1CCN(C2CCCCCCC2)CC1
InChIKey: DSAFTNAGTDWVPT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]U-69593 binding to human Opioid receptor kappa 1
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 377.55, ALogP 3.42, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1ccccc1
InChIKey: WEKZVKNLORTLQV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibitory concentration against recombinant human Protein kinase C epsilon
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.32, ALogP 2.65, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCc2ccccc2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZFEZJCWWCISELK-RDGATRHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 478.63, ALogP 5.52, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): COC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O
InChIKey: LHUZUUOHCWKFDO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid receptor like 1
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 463.64, ALogP 3.41, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1
InChIKey: OCCPUDPMKJXBQC-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP4
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.48, ALogP 4.48, HBA 6, HBD 1, PSA 86.99, QED 0.46
Compound (SMILES): NC(CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: AKUZHFVMXLJONR-PTTASYIOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of Dipeptidylpeptidase IX
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.46, ALogP 3.41, HBA 3, HBD 2, PSA 75.43, QED 0.63
Compound (SMILES): CC(=O)NC[C@@H]1CC1c1cccc2oc(CCCCc3ccccc3)cc12
InChIKey: VECIKHNMWFUKTJ-YDNXMHBPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity towards human Melatonin receptor type 1B was determined by its ability to inhibit forskolin stimulated cAMP accumulation
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 361.49, ALogP 5.24, HBA 2, HBD 1, PSA 42.24, QED 0.56
Compound (SMILES): CN(C)S(=O)(=O)NCCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)NCc1cccnc1
InChIKey: AAYZJXOZLLKNGZ-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of 5 uM Cbz-Phe-Arg-AMC human cathepsin L in fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 591.71, ALogP 2.48, HBA 7, HBD 3, PSA 146.8, QED 0.2