lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: IGOGKYHBWQTHGX-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 471.32, ALogP 5.71, HBA 3, HBD 0, PSA 57.69, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: UUXJPDYOJAJQGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.69, ALogP 4.47, HBA 9, HBD 0, PSA 121.15, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UHTBTQXKSDOFPM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 2.53, HBA 5, HBD 2, PSA 100.79, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QZSREUCSURXFLY-WAMOPIEASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(C)c1)N2
InChIKey: MMLRFWSQUZRITP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 9.38 nM (pChEMBL 8.029999732971191)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1C(CCOCc2ccccc2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIKey: CRHLZQOANCPAFQ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.34, ALogP 5.51, HBA 3, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): O=C(CCCCC(=O)NNC(=O)COc1ccccc1)NNC(=O)COc1ccccc1
InChIKey: JRJOEGZZOWPWDI-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.47, ALogP 1, HBA 6, HBD 4, PSA 134.86, QED 0.3
Compound (SMILES): C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-FWIHLOJWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(C)C
InChIKey: WBTMMKGCGSQAPB-LXTVHRRPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.41, ALogP 1.93, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(I)cc1
InChIKey: CYYIBMGIJWXZEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 452.27, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCC4CCCO4)c(C(C)C)c23)c(F)cc1F
InChIKey: XYGDYCMPYIUPHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human cyclin-dependent kinase 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.49, ALogP 3.89, HBA 9, HBD 3, PSA 128.11, QED 0.39
Compound (SMILES): CCc1ccc2ccccc2c1
InChIKey: RJTJVVYSTUQWNI-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 156.23, ALogP 3.4, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cc[nH]n1
InChIKey: PSVDWAXSANVRSO-SCUASFONSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): c1ccc2c(c1)C1CNCC2C1
InChIKey: COMHUAMOJSTCMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha-7 subunit in rat GH4C1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 159.23, ALogP 1.86, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2ccccn2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: HXZHPJGWMUTRPF-IMEUVMEPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1C=C(F)F
InChIKey: DGBVAGDUQYFDPL-MEWQQHAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 304.34, ALogP 1.75, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl
InChIKey: XNNRYJDFIFYKET-MLBAOAEZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.8, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: DSBPVMDUESDKNK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.41, ALogP 3.52, HBA 9, HBD 2, PSA 119.47, QED 0.43
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase M184V mutant assessed as incorporation of dTMP by burst assay using DNA/DNA Primer/Template combination
Measurement: Kd = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 482.17, ALogP -1.16, HBA 11, HBD 6, PSA 244.14, QED 0.24
Compound (SMILES): O=C(CC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1
InChIKey: MXBSXMTYLIFNSZ-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.29, ALogP 5.32, HBA 3, HBD 0, PSA 57.69, QED 0.39
Compound (SMILES): O=C(CC1(CC(=O)c2ccc(F)cc2F)C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)c1ccc(F)cc1F
InChIKey: YDBQQPRWAHHCPH-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 629.39, ALogP 7.38, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nc[nH]n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: KIRWCPRGFOIQRZ-CNWLADHASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.47, ALogP 3.14, HBA 4, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LIVBJUSIQVANEH-CGTVCRRMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.51, ALogP 4.28, HBA 5, HBD 1, PSA 85.25, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cncnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PJWPCNTZTSZEMM-BZJVTDFFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 328.39, ALogP 2.14, HBA 4, HBD 1, PSA 72.11, QED 0.93
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDBYMJWMCRHQKD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1c[nH]cn1
InChIKey: QCTJQJCCKGQBRZ-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCCC(C)(C(=O)OC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(OC(C)=O)ccc5CC[C@@H]34)[C@@H]1CC2
InChIKey: OUJQRQRBNRGQTC-PWAHEJKMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for cofactor association with recombinant liver X receptor-alpha
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.78, ALogP 7.33, HBA 7, HBD 0, PSA 95.97, QED 0.2
Compound (SMILES): C/C=C/[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: NDSRVEVPEHGDQY-XFORJOMPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.38, ALogP 1.54, HBA 3, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: PHVNBKLWNINRKE-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 268.36, ALogP 1.15, HBA 3, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: STINDBVFOPRZHE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against human cytochrome P450 1A2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 442.43, ALogP 4.13, HBA 8, HBD 2, PSA 106.58, QED 0.43
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(NC(=O)C(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: DGKDBAFVRWNOPJ-YUAXJFSXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against growth factor receptor bound protein 2
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 742.83, ALogP 2.72, HBA 8, HBD 7, PSA 239.02, QED 0.13
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CC(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WDSHANHIKDRCCI-AZSCFGFUSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against growth factor receptor bound protein 2
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 713.83, ALogP 3.32, HBA 7, HBD 6, PSA 209.92, QED 0.18
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(=O)(O)Cc4ccccc4)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: WWHGZGAMKKXJAA-SSXRZIRRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against growth factor receptor bound protein 2
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 823.93, ALogP 5.67, HBA 7, HBD 6, PSA 209.92, QED 0.08
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(CP(C)(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: ZWNYXQUNZTULFN-BIZYRGMISA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against growth factor receptor bound protein 2
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 747.83, ALogP 4.1, HBA 7, HBD 6, PSA 209.92, QED 0.14
Compound (SMILES): Cc1ccc2c(ccn2C[C@@H]2C/C=C/[C@H](c3ccc(C(C(=O)O)C(=O)O)cc3)[C@H](CC(=O)O)C(=O)NC3(CCCCC3)C(=O)N[C@@H](CC(N)=O)C(=O)NC2)c1
InChIKey: ZUXPTLXJHBSAQT-YUAXJFSXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory concentration against growth factor receptor bound protein 2
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 757.84, ALogP 2.95, HBA 8, HBD 7, PSA 247.22, QED 0.12
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: DHGVVSQOBPUMLY-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 559.56, ALogP 4.78, HBA 5, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): Fc1ccc2ccccc2c1
InChIKey: BAGQBTMEEISJLK-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 146.16, ALogP 2.98, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C/Cl
InChIKey: XNNRYJDFIFYKET-RCCWOMQKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.8, ALogP 1.72, HBA 3, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): Clc1cccc2ccccc12
InChIKey: JTPNRXUCIXHOKM-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 162.62, ALogP 3.49, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1ccc2cc(C)ccc2c1
InChIKey: YGYNBBAUIYTWBF-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): Cc1ccc2ccc(C)cc2c1
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1
InChIKey: OXAUCDOFOIDGRU-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 308.38, ALogP 0.86, HBA 4, HBD 4, PSA 107.11, QED 0.62
Compound (SMILES): CC1(COC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: SYOKLRCUKUPRMN-ZFHJGKNLSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration against liver X receptor-alpha in HEK293 cell transactivation assay
Measurement: EC50 ~ 100 nM (pChEMBL 7)
Descriptors: MW 516.72, ALogP 7.36, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: VHWBXEUHUQDHDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2nccs2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NIVDLYVXDKXSJN-XERWJBQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.43, ALogP 2.81, HBA 4, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QZACLEXBVGBUKW-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 369.44, ALogP 2.45, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21
InChIKey: VCBCUVKYTUDCRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(F)c1)N2
InChIKey: CKYDEMLAGYDNBA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3nnco3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: BUKGSAOESUCUJX-CNWLADHASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 3.4, HBA 5, HBD 1, PSA 85.25, QED 0.72
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3n[nH]c(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNBFCLMZUIVXFO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 409.46, ALogP 2.85, HBA 5, HBD 3, PSA 108.13, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3c[nH]c(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OLLHCEDYEKTRMD-YAKSYVJYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 408.48, ALogP 3.45, HBA 4, HBD 3, PSA 95.24, QED 0.6
Compound (SMILES): C[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RQSBRPGNWHJRQL-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIKey: KULAZXNGMPXIEL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal dopamine transporter
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 281.3, ALogP 2.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: FAYFMVHYNQOQRQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.49, ALogP 3.31, HBA 11, HBD 2, PSA 153.61, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-c3noc(O)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JBKHAQYLKBWMEJ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.11, HBA 6, HBD 2, PSA 105.48, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccon1
InChIKey: PYAKPWZPYLXDJM-SCUASFONSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.37, ALogP 1.12, HBA 5, HBD 3, PSA 104.46, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ccno1
InChIKey: XZMHFZHAAIKOKV-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.37, ALogP 1.12, HBA 5, HBD 3, PSA 104.46, QED 0.73
Compound (SMILES): Cc1cc2ccccc2cn1
InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCCCS(C)(=O)=O)c(C(C)C)c23)c(F)cc1F
InChIKey: ITQSJZWWFWDOKJ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.55, ALogP 3.15, HBA 10, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2cccnc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RLEBURYONDFVNP-QVVOIHHZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.4, ALogP 2.75, HBA 3, HBD 1, PSA 59.22, QED 0.94
Compound (SMILES): Cc1ccc2ccccc2n1
InChIKey: SMUQFGGVLNAIOZ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 143.19, ALogP 2.54, HBA 1, HBD 0, PSA 12.89, QED 0.55
Compound (SMILES): Cc1cccc2c(C)cccc12
InChIKey: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
Target: Cytochrome P450 2A5 (SINGLE PROTEIN), Mus musculus
UniProt: P20852
Assay: Inhibitory concentration against mouse cytochrome P450 2A5
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 156.23, ALogP 3.46, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)F)o4)c(C(C)C)c23)c(F)cc1F
InChIKey: BPXQYAXTDCQZHB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.39, ALogP 4.15, HBA 9, HBD 2, PSA 119.47, QED 0.3
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1
InChIKey: MBESMLNJQCOTRU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1
Measurement: IC50 = 2425 nM (pChEMBL 5.619999885559082)
Descriptors: MW 236.27, ALogP 3.92, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(N)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: DGFBBGIFRRKIJD-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 2, HBA 4, HBD 2, PSA 106.49, QED 0.79
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(=O)(=O)C(F)(F)F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: GUEILEGXZLWVLM-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.49, ALogP 3.62, HBA 4, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XNXIDAQEHBDYRO-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCN(CCC1C(=O)N(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O)Cc1ccccc1
InChIKey: GXFJZBVXTPQYPK-UHFFFAOYSA-N
Target: UDP-N-acetylenolpyruvoylglucosamine reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P61431
Assay: Inhibitory concentration against MurB enzyme in Staphylococcus aureus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.41, ALogP 5.82, HBA 3, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cscn1
InChIKey: PKXFNEPZMSDNQP-CIQGVGRVSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1nccs1
InChIKey: DMMOSNCHCAZGNV-YVECIDJPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 325.43, ALogP 1.59, HBA 5, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: ASTLYMNMTDERKI-IMUKZWIGSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for cofactor association with recombinant liver X receptor-alpha
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 529.72, ALogP 6.46, HBA 4, HBD 3, PSA 86.63, QED 0.39
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SLNKZGVDKYFRBU-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 394.45, ALogP 2.33, HBA 6, HBD 1, PSA 89.93, QED 0.72
Compound (SMILES): Clc1ccc(Cl)cc1
InChIKey: OCJBOOLMMGQPQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: XMJBNYSOKJRZET-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)NC(=O)C2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FJCTWYALBIKBLC-LCQOSCCDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against human angiotensin I converting enzyme
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.67, ALogP 2.56, HBA 6, HBD 2, PSA 103.86, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CCOC3)C[C@]21C
InChIKey: BZHHZFMVJDKCIW-OMLLRXPVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.5, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: MHGOBLLOTRPPFP-ZAFWUOJLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: KKBPPVVSQKSKNV-AREMUKBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125]NDP-MSH from human MC1 receptor expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 588.61, ALogP 4.11, HBA 6, HBD 3, PSA 90.7, QED 0.28
Compound (SMILES): CCN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1C
InChIKey: CQMHXNWJGFZDKE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2C(F)(F)F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IGYPEBPDMIHUAF-WAMOPIEASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.41, ALogP 4.37, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GEUKDZPKNGZTLF-GGJONWOFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1
InChIKey: KLHXQTWUUYOBSL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVGXTQPZHCDXRZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of beta amyloid (unknown origin) deposition
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.13, ALogP 6.4, HBA 5, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: PRTLYDXCKXOAFM-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)ccc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FMKGBFKHXLVLFD-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: DGNQTZLLWXMKLT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.54, ALogP 4.3, HBA 4, HBD 1, PSA 29.95, QED 0.71
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OADUPLVUCDKDJD-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): O=C(NCCO)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YITJJGWDWIIORX-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 604.6, ALogP 3.94, HBA 6, HBD 4, PSA 96.94, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: YUWGYIKUNIEZHJ-RMKNXTFCSA-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 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCCCC1)Nc1ccc2cccnc2c1
InChIKey: GFYCXLQAPXNSNG-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of capsaicin-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 426.44, ALogP 5.29, HBA 4, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: OBSYBRPAKCASQB-FBCTZMOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): CCC1=N[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@H](c2ccc(O)cc2)N1
InChIKey: YSPZCXSHEWGXRL-BJKOFHAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta at 10 uM
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.53, ALogP 4.45, HBA 5, HBD 2, PSA 57.09, QED 0.73
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1
InChIKey: CSCALARMRWAOKB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.54, ALogP 5.49, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1
InChIKey: GYHZBYPKMNZJKG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium mobilization
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.41, ALogP 4.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(=O)S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1
InChIKey: VILIDDZBEXSSLV-JKSUJKDBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against human angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.49, ALogP 4.31, HBA 7, HBD 0, PSA 74.3, QED 0.55
Compound (SMILES): CC(C)OC(=O)N1C[C@H](S)CC1CNCc1cc(F)ccc1F
InChIKey: KPTREEYKORVOGB-ARLHGKGLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against human angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.43, ALogP 2.97, HBA 4, HBD 2, PSA 41.57, QED 0.81
Compound (SMILES): COc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: VMHDGEAEYAEKDC-XUZVUQJVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.44, ALogP 3.36, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccccc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ZURBJDMSPHHJIC-LANXURAOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.44, ALogP 3.66, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: WSUWAYJJAKDSCO-GGJONWOFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.48, ALogP 3.53, HBA 4, HBD 1, PSA 72.63, QED 0.76
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)cc(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VGIVGIXVJZXIDZ-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: DZZKIEPRZCBGHN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 415.54, ALogP 4, HBA 5, HBD 2, PSA 50.18, QED 0.68
Compound (SMILES): CC(C)CN1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: KOYKOWFMIFLPJS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 457.62, ALogP 5.03, HBA 5, HBD 2, PSA 50.18, QED 0.56
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCCC4)CC3)cc2)c1
InChIKey: NYTXFAONXOFVQE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.66, ALogP 5.7, HBA 5, HBD 2, PSA 50.18, QED 0.5
Compound (SMILES): CC(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VOVCAFWIQXNUIB-HHHXNRCGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 603.62, ALogP 5.78, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CCNC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: VITHTUWCONJLQU-AREMUKBSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 588.6, ALogP 4.97, HBA 5, HBD 3, PSA 76.71, QED 0.28
Compound (SMILES): COc1ccc2ccccc2c1CCCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
InChIKey: SLGLZEJKMBCODK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in COS1 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 546.78, ALogP 5.7, HBA 5, HBD 0, PSA 22.19, QED 0.29
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(=O)O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: VSZMAQGFUVAACQ-KHMBKLQOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.42, ALogP 3.05, HBA 3, HBD 2, PSA 83.63, QED 0.85
Compound (SMILES): CCC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: VPWBEIUMAJCDIT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 427.59, ALogP 5.07, HBA 4, HBD 1, PSA 29.95, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: VGXFIZVZRKZEGJ-XNRHGJAWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.46, ALogP 2.82, HBA 7, HBD 1, PSA 103.04, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1
InChIKey: XCVQPMMHCHOHBL-VMPITWQZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of pH-induced calcium uptake by transient receptor potential vanilloid type 1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 428.41, ALogP 4.14, HBA 5, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: RTRMUACSBJWYCR-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.39, ALogP 3.63, HBA 2, HBD 1, PSA 46.33, QED 0.9