lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1-c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: RVUPUUXSFOLOAS-QHEXFSSWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.5, ALogP 2.01, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(CC2CCCCCCC2)CC1
InChIKey: QAWBKQCFIWTTBQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 6.04 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.51, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JDGCYXDEIIJQIN-QPKCZYJBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 0.35, HBA 6, HBD 3, PSA 113.96, QED 0.57
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccccc1[N+](=O)[O-]
InChIKey: SVMKLBGXNUGNEN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antihistaminic activity against Histamine H1 receptor was measured on isolated terminal part of guinea pig ileum
Measurement: IC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 368.44, ALogP 2.14, HBA 5, HBD 1, PSA 78.72, QED 0.6
Compound (SMILES): CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)OCC
InChIKey: ITHJRJBUTDRAMW-JYJNAYRXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.52, ALogP 1.99, HBA 6, HBD 2, PSA 116.25, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IWWIJQJCVRAIBL-OVVLQAJVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.66, ALogP 4.99, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): COc1ccc(Nc2ccnc(Nc3ccc(OCC(O)CN(C)C)cc3)n2)cc1
InChIKey: ACISHMVGWWWZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccc(C(N)=O)cc23)C1
InChIKey: ZAXZFFXJFLVHCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 255.32, ALogP 1.99, HBA 2, HBD 2, PSA 62.12, QED 0.86
Compound (SMILES): CC(=O)c1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
InChIKey: YZCBGWUOQZNSMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 254.33, ALogP 3.09, HBA 2, HBD 1, PSA 36.1, QED 0.84
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: WVVCLAHKAJICIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 237.31, ALogP 2.76, HBA 2, HBD 1, PSA 42.82, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(C(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)CC1=O
InChIKey: GXENQLUSOCKXDN-TXIPYEPDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human Cathepsin S
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): CC(C)(Oc1cccc(CCCN(CCOC(=O)c2ccc(N=C=O)cc2)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)C(=O)O
InChIKey: JUVSFLKQLLWIKQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 652.59, ALogP 7.23, HBA 7, HBD 1, PSA 105.5, QED 0.08
Compound (SMILES): CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)OCC
InChIKey: SATOCOXCQAYELA-BVSLBCMMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.61, ALogP 3.56, HBA 6, HBD 2, PSA 116.25, QED 0.29
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1
InChIKey: GNLAGGCSJGJECE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.35, ALogP 4.57, HBA 7, HBD 3, PSA 82.54, QED 0.44
Compound (SMILES): COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1
InChIKey: VKBDUVWMGIHBQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 409.49, ALogP 3.27, HBA 8, HBD 3, PSA 91.77, QED 0.47
Compound (SMILES): Cc1cc(Cl)cc(CC2CCCCC2)c1OCC(O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: BYGRTICTWOQHLI-XRVQSCEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.9, ALogP 3.74, HBA 4, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: SWFLTQBMIJVLEP-YIYRCGFGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 378.43, ALogP 0.74, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): O=C([O-])C[C@H](O)CC(O)COc1c(Cl)cc(Cl)cc1CC1CCCCC1.[Na+]
InChIKey: FEMPGBMPKKNWSN-PGZQCDFOSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.32, ALogP 4.08, HBA 4, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: YSRVQAHAXCLQNP-ACRUOGEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.52, ALogP 2.36, HBA 5, HBD 3, PSA 127.25, QED 0.46
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: JUKHDGIMURKPAP-VDGAXYAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 453.5, ALogP 1.97, HBA 5, HBD 3, PSA 127.25, QED 0.5
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccccc3)ncn2)cc1
InChIKey: WPZUVTPBEBLLBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 379.46, ALogP 3.27, HBA 7, HBD 3, PSA 82.54, QED 0.53
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)NC[C@H]1C(=O)O
InChIKey: VQRWTUVJWQDHMN-DRZSPHRISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.37, ALogP 0.06, HBA 5, HBD 4, PSA 136.04, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIKey: PFDASPRFUYLYPB-BPUTZDHNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 405.45, ALogP 1.38, HBA 5, HBD 3, PSA 127.25, QED 0.57
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: YGPISQLKIFLHNT-NYVOZVTQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.55, ALogP 2.45, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nc[nH]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: HHYXMPLEGVKQIW-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 484.44, ALogP 5.76, HBA 4, HBD 1, PSA 54.04, QED 0.45
Compound (SMILES): C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1ccccc1
InChIKey: UZNPNDSNOQSVTD-PBEJRMEISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 378.48, ALogP 3.99, HBA 5, HBD 2, PSA 74.27, QED 0.68
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccc(F)cc23)C1
InChIKey: ZBMGBBOPUDGNJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.31, ALogP 3.42, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccc(C)cc23)C1
InChIKey: PPHCOOAWRAIZNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 240.35, ALogP 3.59, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1O
InChIKey: DZYRGJKHEGXOCR-OWOJBTEDSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccccc23)C1
InChIKey: APDUYOJZKNJXRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 226.32, ALogP 3.28, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
InChIKey: CXTACPPURJQEFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 269.35, ALogP 2.85, HBA 2, HBD 2, PSA 48.13, QED 0.88
Compound (SMILES): Oc1cccc(/C=C/c2cc(O)cc(O)c2)c1
InChIKey: QUGCFFKLKWANMQ-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as decrease in AITC-induced calcium influx preincubated for 6 mins followed by AITC addition measured for 1 min by Fluo-4 dye-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): Oc1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: RZPNUGYTWCJSIR-OWOJBTEDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Tested in vitro for the inhibition of protein-tyrosine kinase p56lck using angiotensin I (1.2 mM) and [gamma-32P]-ATP (50 pM)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 228.25, ALogP 2.97, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): Cc1cc(C)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(CC2CCCCC2)c1.[Na+]
InChIKey: VFBGWGVFNLNRTE-KIKMZWSBSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of HMG-CoA reductase in solubilized rat liver.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.48, ALogP 3.39, HBA 4, HBD 3, PSA 86.99, QED 0.63
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccc2)cc1
InChIKey: WAXRQZZKTGKZHI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.41, ALogP 3.18, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): c1ccc(-c2ccc(CNC3CN4CCC3CC4)cc2)cc1
InChIKey: QDOXHTUVVNVSEI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibition against rat microsomal squalene synthase (SS)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 292.43, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): N[C@H](CS)CCCS(=O)(=O)[O-].[Na+]
InChIKey: TVNGTMFRIMNFGD-JEDNCBNOSA-M
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 199.3, ALogP -0.09, HBA 4, HBD 3, PSA 80.39, QED 0.43
Compound (SMILES): C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: JUKHDGIMURKPAP-UXPWSPDFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.5, ALogP 1.97, HBA 5, HBD 3, PSA 127.25, QED 0.5
Compound (SMILES): C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: IBZJAXSAZUPUBI-RFVSGWPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 447.37, ALogP 5.3, HBA 5, HBD 2, PSA 74.27, QED 0.54
Compound (SMILES): CC(C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1
InChIKey: QSHHUEAUGKNKKU-RKEDLRMNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against Cathepsin K
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.55, ALogP 4.58, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): C[C@@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1ccccc1
InChIKey: FFKDZHIKRMLWQT-MNEFBYGVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 281.4, ALogP 4.26, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): NC(CS)CCCP(=O)(O)O
InChIKey: JSOSSSCHBZSRLM-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 199.21, ALogP 0.2, HBA 3, HBD 4, PSA 83.55, QED 0.38
Compound (SMILES): NC(CS)CCP(=O)(O)O
InChIKey: FFGSNBMDCKODRM-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 185.19, ALogP -0.19, HBA 3, HBD 4, PSA 83.55, QED 0.36
Compound (SMILES): C[C@H](O[C@H]1CCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: IBZJAXSAZUPUBI-JBYOLUDKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.37, ALogP 5.3, HBA 5, HBD 2, PSA 74.27, QED 0.54
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.45, ALogP 0.88, HBA 6, HBD 2, PSA 116.25, QED 0.59
Compound (SMILES): NC(CS)CCC(C(=O)O)C(=O)O
InChIKey: WNORPFGYLPQIGJ-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 207.25, ALogP -0.19, HBA 4, HBD 4, PSA 100.62, QED 0.36
Compound (SMILES): C[C@@H](O[C@H]1CCCN(Cc2n[nH]c(O)n2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XFBNCYABIIKUDT-RFVSGWPVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 514.47, ALogP 6.03, HBA 5, HBD 2, PSA 74.27, QED 0.39
Compound (SMILES): C[C@@H](O[C@H]1CCCN(Cc2nc[nH]n2)[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UVXYGQKELRXDBW-PDXHDDNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 498.47, ALogP 6.33, HBA 4, HBD 1, PSA 54.04, QED 0.4
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
InChIKey: JZXIDVJITODWRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.47, ALogP 3.14, HBA 8, HBD 3, PSA 106.33, QED 0.5
Compound (SMILES): CN(CCC[C@H](N)C(=O)O)C(=N)N
InChIKey: XKCWNEVAXQCMGP-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 188.23, ALogP -1, HBA 3, HBD 4, PSA 116.43, QED 0.33
Compound (SMILES): COC(=O)[C@@H](N)[C@H]1CC[C@H](/N=C(/C)N)C1
InChIKey: IVWOENCQSRQYBB-CIUDSAMLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was evaluated for inhibitory activity against iNOS obtained from RAW 264.7 cells.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 213.28, ALogP 0.03, HBA 4, HBD 2, PSA 90.7, QED 0.39
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccc(C(=O)OC)cc23)C1
InChIKey: SCDIWVGKOSRIOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 298.39, ALogP 3.45, HBA 3, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccc(C#N)cc23)C1
InChIKey: GYKLLBCVDGYMIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): O=C(O)C[C@H](O)CP(=O)(O)C#CC1=C(c2ccc(F)cc2)c2ccccc2C12CC2
InChIKey: UHVMPZSGCRPCSR-KRWDZBQOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.38, ALogP 3.74, HBA 3, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): O=C(O)C[C@H](O)CP(=O)(O)C#CC1=C(c2ccc(F)cc2)c2ccccc2C12CCCCC2
InChIKey: KKHWVBUSZXDFOQ-FQEVSTJZSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 468.46, ALogP 4.91, HBA 3, HBD 3, PSA 94.83, QED 0.43
Compound (SMILES): O=C(O)C[C@H](O)CP(=O)(O)C#CC1=C(c2ccc(F)cc2)c2ccccc2C12CCCC2
InChIKey: RZAUVGONXTVYLT-IBGZPJMESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 454.43, ALogP 4.52, HBA 3, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): N[C@H](CS)CCCC(=O)NO
InChIKey: LWWKONXAIGCIEZ-YFKPBYRVSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 178.26, ALogP -0.08, HBA 4, HBD 4, PSA 75.35, QED 0.27
Compound (SMILES): N[C@H](CS)CCS(=O)(=O)[O-].[Na+]
InChIKey: INAUCVJLUCTCIR-WCCKRBBISA-M
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 185.27, ALogP -0.48, HBA 4, HBD 3, PSA 80.39, QED 0.41
Compound (SMILES): C[C@H](N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: CKJXIEFPECQCPK-SNRMKQJTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 439.47, ALogP 1.58, HBA 5, HBD 3, PSA 127.25, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc(Cl)cc1
InChIKey: SMPHARQWJLJFBD-ONVFUIMQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.03, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1c(OC)cccc1OC
InChIKey: QIDJHFGWITYXML-NGSMNFOVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.63, ALogP 4.99, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): C[C@H](N)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: UGWQYRFICLHSNX-WHFBIAKZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity on Angiotensin I converting enzyme (ACE) obtained from pig renal cortex and hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 215.21, ALogP -1.32, HBA 4, HBD 2, PSA 103.94, QED 0.59
Compound (SMILES): C[C@H](N)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O
InChIKey: OAHMAZGALQNGGJ-ONGXEEELSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity on Angiotensin I converting enzyme (ACE) obtained from pig renal cortex and hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.31, ALogP 0.25, HBA 4, HBD 2, PSA 103.94, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NPETVIGHYFRZJN-KJMDXERQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2c1CCCC2)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: USVMISOISDWWBE-ASCMOBCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 418.49, ALogP 1.23, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): O=C(O)c1cccc(NC(=O)N2CCC(CNC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)c1
InChIKey: JODNVGYVQPMCKV-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity by increase in cAMP levels in chinese hamster ovary cells (CHO) cells stimulated by human Beta-3 Adrenoceptor was determined
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 516.6, ALogP 4.29, HBA 5, HBD 5, PSA 126.92, QED 0.23
Compound (SMILES): Oc1ccc2c(c1O)CCC(NCc1ccccc1)C2
InChIKey: CVDKFLYPLGVMEO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Effective concentration was determined for the adenylate cyclase activity in rat striatal tissue as a measure of Dopamine receptor D1 functional activity
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.34, ALogP 2.74, HBA 3, HBD 3, PSA 52.49, QED 0.75
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccc(OC)cc23)C1
InChIKey: NGWPDZFMECWZHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 270.38, ALogP 3.68, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccc(Br)cc23)C1
InChIKey: VJVHCLNFYRTLRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.25, ALogP 4.43, HBA 1, HBD 1, PSA 19.03, QED 0.89
Compound (SMILES): O=C1c2ccccc2CCN1O
InChIKey: MFBKBTMVISFSOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase HETE (5-hydroperoxyeicosatetraenoic acid) in RBL-1 macrophage, a cell-free enzyme assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 163.18, ALogP 1.07, HBA 2, HBD 1, PSA 40.54, QED 0.58
Compound (SMILES): CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIKey: CKNHXDLZEFXBNR-IHPCNDPISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.56, ALogP 3.09, HBA 5, HBD 3, PSA 127.25, QED 0.36
Compound (SMILES): CC(C)CC[C@H](N[C@@H](C)C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)O)C(=O)O
InChIKey: FBHXDPZPVJNMKH-XIRDDKMYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 419.48, ALogP 1.77, HBA 5, HBD 3, PSA 127.25, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: IVOMOUWHDPKRLL-KQYNXXCUSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.21, ALogP -0.82, HBA 10, HBD 3, PSA 154.84, QED 0.57
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1
InChIKey: BFEVMCZTMCQMQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 379.46, ALogP 3.27, HBA 7, HBD 3, PSA 82.54, QED 0.53
Compound (SMILES): COP(=O)(C[C@@H](O)CC(=O)O)NCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIKey: WPYBYIGKEPCPQJ-PLKGVSPESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 423.42, ALogP 4.18, HBA 4, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIKey: DIWXPXNCGSGMLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.91, ALogP 3.92, HBA 7, HBD 3, PSA 82.54, QED 0.49
Compound (SMILES): Cc1cc(C)c(CP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: XUWHWHKLDSCKDJ-INIZCTEOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.38, ALogP 4.02, HBA 3, HBD 3, PSA 94.83, QED 0.62
Compound (SMILES): Cc1cc(C)c(OCP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIKey: ZLOOMNLULUDKPE-INIZCTEOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.38, ALogP 3.86, HBA 4, HBD 3, PSA 104.06, QED 0.57
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: ABCWIDLSWVPNPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 624.52, ALogP 7.21, HBA 7, HBD 1, PSA 114.99, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)c2cccc(-c3ncon3)c2C2CC2)c1)C(=O)O
InChIKey: YRDLDJLGHRTHHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic transcriptional activity in CV-1 cells expressing Gal4-PPAR gamma chimera
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 607.63, ALogP 7.08, HBA 6, HBD 1, PSA 105.76, QED 0.18
Compound (SMILES): N[C@@H](CS)CCCC(=O)O
InChIKey: ZIPKWPPCKXBHEO-RXMQYKEDSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): N[C@H](CS)CCCC(=O)O
InChIKey: ZIPKWPPCKXBHEO-YFKPBYRVSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 163.24, ALogP 0.5, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): CCCn1c(=O)c2nn(C3CCCCC3)nc2n(CCC)c1=O
InChIKey: PQVUCZDOKIHEBD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Affinity to A1 adenosine receptor was measured by the displacement of [3H]PIA in bovine brain cortical membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 2.08, HBA 7, HBD 0, PSA 74.71, QED 0.85
Compound (SMILES): CCN1c2ncc(CCc3ccnc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: CCJJPOCNADHZMF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 wild-type reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.89, ALogP 3.64, HBA 6, HBD 1, PSA 88.24, QED 0.66
Compound (SMILES): CCCCN1C[C@@H](C(=O)O)N(C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: YXKNPBOMMAVIAP-XIRDDKMYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 419.48, ALogP 1.57, HBA 5, HBD 3, PSA 127.25, QED 0.5
Compound (SMILES): CCCCCCCC[C@H](N[C@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O
InChIKey: UERNDUXVRTZBPS-RDBSUJKOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 385.46, ALogP 1.52, HBA 5, HBD 3, PSA 127.25, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccc(Cl)cc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1
InChIKey: KMGATEMVBIUKIV-LLSMSWFPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453.03, ALogP 5.62, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccc(C)cc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1
InChIKey: QTAVTWUPQXJRPJ-UKRAWTAVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.61, ALogP 5.28, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H](/C=C/c1ccccc1C)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1
InChIKey: ZEJYFULALITIGM-QQEUNJLSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.61, ALogP 5.28, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)n1c(/C=C/P(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: VGMAQMNSFKRDER-DXRVJIQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.43, ALogP 5.11, HBA 4, HBD 3, PSA 99.76, QED 0.42
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
InChIKey: FEEKGGYBLXCKCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 397.45, ALogP 3.4, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CCN1CNS(=O)(=O)c2ncccc21
InChIKey: YUNAWRDISADKIN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 50582.47 nM (pChEMBL 4.300000190734863)
Descriptors: MW 213.26, ALogP 0.16, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
InChIKey: JUCGBCAPXDBWDV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory concentration against cyclin-dependent kinase 4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.36, ALogP 4.03, HBA 7, HBD 3, PSA 82.54, QED 0.45
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccc(O)cc23)C1
InChIKey: DJOAYTZWPNZMQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 228.29, ALogP 2.59, HBA 2, HBD 2, PSA 39.26, QED 0.79
Compound (SMILES): CN1CC[C@@H]2CCc3[nH]c4ccccc4c3[C@H]2C1
InChIKey: BOBVEDPUIUXBRK-AAEUAGOBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 240.35, ALogP 3.15, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccc(NC(C)=O)cc23)C1
InChIKey: QRKWJXVBSPMYKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 297.4, ALogP 3.63, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): CC(C[C@H](N)CS)C(=O)O
InChIKey: IKZNLXWHQKRPMU-AKGZTFGVSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 163.24, ALogP 0.35, HBA 3, HBD 3, PSA 63.32, QED 0.52
Compound (SMILES): NC(CS)CC(C(=O)O)C(=O)O
InChIKey: OJYUNKKSBJSEAT-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Inhibition of aminopeptidase A (APA)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 193.22, ALogP -0.58, HBA 4, HBD 4, PSA 100.62, QED 0.35
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccc(C(N)=O)cc23)C1
InChIKey: ZTTUIDZWNYTSRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 283.38, ALogP 2.77, HBA 2, HBD 2, PSA 62.12, QED 0.91
Compound (SMILES): CCCN1CCC=C(c2c[nH]c3ccccc23)C1
InChIKey: UXBCZTIDAKUBGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 240.35, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): O[C@@H](CNCC1CCN(CCC(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c12
InChIKey: KYEXTNNLWDSEAZ-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 449.52, ALogP 4.31, HBA 4, HBD 3, PSA 60.52, QED 0.46
Compound (SMILES): COC(=O)[C@@H](N)[C@H]1CC[C@@H](/N=C(/C)N)C1
InChIKey: IVWOENCQSRQYBB-YIZRAAEISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was evaluated for inhibitory activity against iNOS obtained from RAW 264.7 cells.
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 213.28, ALogP 0.03, HBA 4, HBD 2, PSA 90.7, QED 0.39
Compound (SMILES): CCN1CCC=C(c2c[nH]c3ccc(Cl)cc23)C1
InChIKey: RMEYLNUCIQICJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 260.77, ALogP 3.93, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1ccc2[nH]cc(C3=CCCN(C)C3)c2c1
InChIKey: YDCPTVNEBFGSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 226.32, ALogP 3.2, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccc(F)cc23)C1
InChIKey: NEKXNSJHTIYFEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 230.29, ALogP 3.03, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CN1CCC=C(c2c[nH]c3ccc(Cl)cc23)C1
InChIKey: JWABNQLIPLHIJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand assay.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 246.74, ALogP 3.54, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CC(C)c1c(/C=C/P(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12
InChIKey: RTTUBUXMNUJHRR-DXRVJIQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 445.43, ALogP 4.97, HBA 4, HBD 3, PSA 99.76, QED 0.43
Compound (SMILES): CC(C)c1c(CCP(=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12
InChIKey: ZDXISXLUXINJAK-SFHVURJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.44, ALogP 4.54, HBA 4, HBD 3, PSA 99.76, QED 0.42
Compound (SMILES): CC(C)n1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
InChIKey: CNTCUYARGQHITB-SFHVURJKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.41, ALogP 4.44, HBA 4, HBD 3, PSA 99.76, QED 0.39
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
InChIKey: VFAVNRVDTAPBNR-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 377.4, ALogP 0.4, HBA 5, HBD 3, PSA 127.25, QED 0.6
Compound (SMILES): C[C@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: UQTRGKPOVUCKIC-AGRHKRQWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 350.29, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CC(C)C[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1
InChIKey: WHKRVYHZFPLASH-KLXHEQSOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 418.58, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(F)c(C)c2)c(COP(=O)(O)C[C@@H](O)CC(=O)O)c(C(C)C)c1
InChIKey: WHQUHTXULUACFD-KRWDZBQOSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat microsomal HMG-CoA reductase activity by 50%
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 438.43, ALogP 4.77, HBA 4, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): CC(c1ccc(C2CCCCC2)cc1)N1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: KVNPCTLYRRUZDP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human Nociceptin receptor on CHO cell membranes by [3H]N/OFQ displacement.
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.58, ALogP 5.85, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Cc1ccccc1Nc1cc(Nc2ccc(OCC(O)CN(C)C)cc2)ncn1
InChIKey: PCSKJPPAHVCSPT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In vitro inhibition of Cyclin-dependent kinase 4 was determined.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.49, ALogP 3.57, HBA 7, HBD 3, PSA 82.54, QED 0.51
Compound (SMILES): CCCCCCCC[C@H](N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O
InChIKey: UERNDUXVRTZBPS-IHRRRGAJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 385.46, ALogP 1.52, HBA 5, HBD 3, PSA 127.25, QED 0.43
Compound (SMILES): CCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O
InChIKey: PVTGPGODYMYICV-KKUMJFAQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme from pig renal cortex, hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 399.49, ALogP 1.91, HBA 5, HBD 3, PSA 127.25, QED 0.4
Compound (SMILES): CCCCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1
InChIKey: XKMGKBBKDQRGPE-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonist activity measured by increase in cAMP levels in chinese hamster ovary cells (CHO) cells expressing human Beta-3 adrenergic receptor
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 423.6, ALogP 4.55, HBA 4, HBD 3, PSA 60.52, QED 0.4
Compound (SMILES): C[C@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AXRHJNPWSRJZKN-AGRHKRQWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.39, ALogP 6.3, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c3c(ncn3CC)n2)nc1C
InChIKey: QNLOLWMFEMGKAI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 516.61, ALogP 2.79, HBA 12, HBD 3, PSA 167.01, QED 0.28
Compound (SMILES): c1ccc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc1
InChIKey: VPMJRXBIGDTSRT-ROUUACIJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Antagonism of NK1 receptor in rat liver microsomes.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.37, ALogP 3.7, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(C(=O)CN2CCCC[C@H]2C(=O)N[C@H](/C=C/c2ccccc2)CC(C)C)cc(OC)c1OC
InChIKey: JMHOQAAVNVCZOM-AWRZONTFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 508.66, ALogP 4.99, HBA 6, HBD 1, PSA 77.1, QED 0.41