lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(-c2nc3c(nc(NC)c4ncn(C)c43)s2)cc1
InChIKey: UGGDHIFYMZMSDW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.42, ALogP 2.65, HBA 7, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CCNCC1
InChIKey: HBYPREBTROOPQE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 431.47, ALogP 2.76, HBA 6, HBD 2, PSA 87.22, QED 0.65
Compound (SMILES): CN(c1ccc(-c2ccnc3[nH]ccc23)cc1)S(C)(=O)=O
InChIKey: RXCAOSJGMRLJBH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 301.37, ALogP 2.63, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): CNC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(N3CCCCC3)cc2)c1N
InChIKey: UASUAMGBKCNHEA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.5, ALogP 5.09, HBA 3, HBD 2, PSA 58.36, QED 0.6
Compound (SMILES): NC(=O)Nc1ncc(-c2ccccc2)nc1C(N)=O
InChIKey: LYNZFMVKYJOVGC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 257.25, ALogP 0.73, HBA 4, HBD 3, PSA 123.99, QED 0.75
Compound (SMILES): CNC(=O)c1sc(-c2ccccc2)cc1NC(N)=O
InChIKey: GNIAYSUINDYYJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.33, ALogP 2.27, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1NC(=O)NCc1ccccc1
InChIKey: RESGNQLZGZYULD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 351.43, ALogP 3.84, HBA 3, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): OC1(c2ccc(OCCCN3CCCCC3)cc2)CCOCC1
InChIKey: KNWYYEAYJQSPCW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 319.44, ALogP 2.94, HBA 4, HBD 1, PSA 41.93, QED 0.82
Compound (SMILES): OC(c1ccc(OCCCN2CCCCC2)cc1)C1CCCCC1
InChIKey: IZHCYZIAYMQRBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 331.5, ALogP 4.56, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): OC(c1ccc(OCCCN2CCCCC2)cc1)C1CCOCC1
InChIKey: AXLOOUKYYRLXMU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 333.47, ALogP 3.4, HBA 4, HBD 1, PSA 41.93, QED 0.78
Compound (SMILES): OCCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: XVHUVRGIBWXOLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 263.38, ALogP 2.48, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): CC(O)CCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: YOSKPOBAOAIUGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 291.44, ALogP 3.25, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): CC(C)(O)CCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: WZZANRVDJQQPGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.46, ALogP 3.64, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): OCC#Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: WNFFRHGLNAABMA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 273.38, ALogP 2.29, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): OCCC#Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DBFLRDUEDTXDAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.4, ALogP 2.68, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: VKZMICHNLVMXRJ-UAPYVXQJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.47, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): OC1CCC(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: HKFWOTJVDCMHST-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]-iodoproxyfan from histamine H3 receptor in mouse brain cortex after 1 hr by gamma counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 331.5, ALogP 4.04, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): OCc1ccc(OCCCN2CCCCC2)cc1
InChIKey: VPESFDVGWJMCNH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 249.35, ALogP 2.43, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CC(C)(O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: XBLURIQANFBESB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 277.41, ALogP 3.17, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): C=CC(O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: QGMUPTINCBOLIA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]-iodoproxyfan from histamine H3 receptor in mouse brain cortex after 1 hr by gamma counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 275.39, ALogP 3.16, HBA 3, HBD 1, PSA 32.7, QED 0.61
Compound (SMILES): C=CCC(O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DWCGMRVIGPHVEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 289.42, ALogP 3.55, HBA 3, HBD 1, PSA 32.7, QED 0.59
Compound (SMILES): CCC(O)(CC)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: OXDUOCLJDKRSAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]-iodoproxyfan from histamine H3 receptor in mouse brain cortex after 1 hr by gamma counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.46, ALogP 3.95, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CCCC(O)(CCC)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: PETWWIOECLOXGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]-iodoproxyfan from histamine H3 receptor in mouse brain cortex after 1 hr by gamma counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 333.52, ALogP 4.73, HBA 3, HBD 1, PSA 32.7, QED 0.63
Compound (SMILES): C=CCC(O)(CC=C)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: SRYJREKTTRLSIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]-iodoproxyfan from histamine H3 receptor in mouse brain cortex after 1 hr by gamma counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 329.48, ALogP 4.28, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): OC1(c2ccc(OCCCN3CCCCC3)cc2)CCC1
InChIKey: BAKVWBWMIZFNAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 289.42, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): OC1(c2ccc(OCCCN3CCCCC3)cc2)CCCC1
InChIKey: OVUPJCFIGACEID-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of [125I]-iodoproxyfan from histamine H3 receptor in mouse brain cortex after 1 hr by gamma counting analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 303.45, ALogP 3.7, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): OC1(c2ccc(OCCCN3CCCCC3)cc2)CCCCC1
InChIKey: HGGUHLCAFDTKKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 317.47, ALogP 4.09, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CCCNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: WLHBQCWPZJERMY-TYQYNULBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 683.76, ALogP 4.88, HBA 11, HBD 2, PSA 178.05, QED 0.32
Compound (SMILES): COC(=O)CNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: XRCLQKYZYHWBGT-YIMQSPFDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 713.74, ALogP 3.65, HBA 13, HBD 2, PSA 204.35, QED 0.27
Compound (SMILES): CCOC(=O)CNC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: ZHFUYHOZGXWEDP-RGVPOABSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 727.77, ALogP 4.04, HBA 13, HBD 2, PSA 204.35, QED 0.25
Compound (SMILES): COc1ccc(CNC(=O)[C@]2(C)[C@@H](OC(C)=O)CC[C@]3(C)[C@H]4[C@@H](O)c5c(cc(-c6cccnc6)oc5=O)O[C@]4(C)[C@@H](OC(=O)c4ccc(C#N)cc4)C[C@H]32)c(OC)c1
InChIKey: YBPLVXSCROVJTQ-HIAYPNGJSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsome membranes using [1-14C]oleoyl coenzyme A as substrate incubated for 5 mins
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 791.85, ALogP 5.69, HBA 13, HBD 2, PSA 196.51, QED 0.2
Compound (SMILES): CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: YTUZSUQDNAGREA-LXGHJNSBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 684.74, ALogP 5.31, HBA 12, HBD 1, PSA 175.25, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIKey: KCVZIKOQIUERQO-UQGXDOBHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88908
Assay: Inhibition of ACAT2 in mouse hepatic microsomal membranes assessed as decrease in formation of [14C]cholesteryl oleate from [1,14C]oleoyl co-enzyme A after 5 mins by bio-image analyzer
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 698.77, ALogP 5.56, HBA 12, HBD 1, PSA 175.25, QED 0.24
Compound (SMILES): Clc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1Cl
InChIKey: BDYKVWRVXQLRPX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.36, ALogP 5.93, HBA 4, HBD 0, PSA 32.26, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: VERDULHGTFVKHY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.56, ALogP 4.12, HBA 5, HBD 0, PSA 66.4, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: RTTRPGNGUNHCDS-MHZLTWQESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.58, ALogP 3.69, HBA 5, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): CC(=O)Nc1ncc(CC(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)s1
InChIKey: AFTGNLNWBPWQIX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.57, ALogP 3.6, HBA 7, HBD 1, PSA 91.32, QED 0.48
Compound (SMILES): c1ccc(NCCNc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: XIHGSINPKFADRG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.42, ALogP 4.22, HBA 5, HBD 2, PSA 62.73, QED 0.51
Compound (SMILES): c1ccc(-c2nc(NCCc3[nH]cc4ccccc34)c3ccccc3n2)nc1
InChIKey: SWRGXCMLOKIKIY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): c1ccc(-c2nc(N3CCCCC3)c3ccccc3n2)nc1
InChIKey: VWJBHAJZRMZXAZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.37, ALogP 3.68, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)nc1
InChIKey: USOJNBCSEBSXNR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 289.38, ALogP 4.29, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CC(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: UQFQVMODAAJALN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 410.52, ALogP 4.68, HBA 5, HBD 1, PSA 52.49, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: YTKOBAQQHKWHKR-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 438.53, ALogP 4.8, HBA 6, HBD 0, PSA 58.56, QED 0.42
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: DQTWFIUHKWDTSD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.48, ALogP 4.32, HBA 5, HBD 1, PSA 69.56, QED 0.54
Compound (SMILES): CCOC(=O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: IOCJYWLSXRUGLP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 468.56, ALogP 4.57, HBA 7, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): O=C(O)COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: TWVBTSCITSTJLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.5, ALogP 4.09, HBA 6, HBD 1, PSA 78.79, QED 0.48
Compound (SMILES): Oc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: OQYRBFHDQXGXBC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 382.47, ALogP 4.33, HBA 5, HBD 1, PSA 52.49, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: HJHAKSODAODVOI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.47, ALogP 4.53, HBA 6, HBD 0, PSA 75.4, QED 0.36
Compound (SMILES): O=Cc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: QGWSVGFYCOWDJT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 394.48, ALogP 4.44, HBA 5, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): C=CCOc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: ORIRHPVKIBSZNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.53, ALogP 5.19, HBA 5, HBD 0, PSA 41.49, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: JSKOBBAIXHUWTC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.49, ALogP 4.63, HBA 5, HBD 0, PSA 41.49, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccc(Cl)cn4)nc4ccccc34)CC2)cc1
InChIKey: IJRFLNWTUNYYHP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 430.94, ALogP 5.29, HBA 5, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(c3cc(-c4ccc(Br)cn4)nc4ccccc34)CC2)cc1
InChIKey: GOCWMLHCVCWLPK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.39, ALogP 5.39, HBA 5, HBD 0, PSA 41.49, QED 0.4
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@@H](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UZZVALJVPJZKDU-RUZDIDTESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.48, ALogP 6.92, HBA 5, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NCCNc2ccc(C(F)(F)F)cn2)c1Cl
InChIKey: RKRMHCLBTVBYAU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.81, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.59
Compound (SMILES): Clc1nc(-c2ccccn2)nc2ccccc12
InChIKey: WEQSCSKJHXQJOB-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human methionine aminopeptidase 1 in presence of Co2+
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.68, ALogP 3.35, HBA 3, HBD 0, PSA 38.67, QED 0.61
Compound (SMILES): CC1=C[C@]2(C)/C=C(C)/C=C/C[C@@H](O)/C=C3/C=C/C(=C4\C(=O)O[C@]2(C[C@@H]1C)C4=O)OC3
InChIKey: SWMOMSBFRQXQAA-DPMNTXOZSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to human recombinant MIF expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetric assay
Measurement: Kd = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.49, ALogP 3.88, HBA 5, HBD 1, PSA 72.83, QED 0.37
Compound (SMILES): COc1cc(O)c2c(c1)CC(=O)CCCC(=O)CCC[C@@H](C)OC2=O
InChIKey: KZNJLZNZCKOJIX-GFCCVEGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-enkephalin from human delta opioid receptor transfected in CHOK1 cells after 60 mins
Measurement: IC50 = 14620 nM (pChEMBL 4.829999923706055)
Descriptors: MW 348.4, ALogP 2.98, HBA 6, HBD 1, PSA 89.9, QED 0.78
Compound (SMILES): CC(C)CNc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1
InChIKey: VGRLAPNKWPZKIO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 331.43, ALogP 1.05, HBA 9, HBD 4, PSA 130.9, QED 0.56
Compound (SMILES): CC(C)CCc1cc(N(C)CCNc2ccnc(N)n2)nc(N)n1
InChIKey: VOUKROASRLVEBK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 330.44, ALogP 1.57, HBA 8, HBD 3, PSA 118.87, QED 0.67
Compound (SMILES): C#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N
InChIKey: CXHKMZXKGRXLLW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 363.46, ALogP 3.27, HBA 5, HBD 3, PSA 80.4, QED 0.71
Compound (SMILES): CNc1nc2sc(-c3ccc(SC)cc3)nc2c2c1ncn2C
InChIKey: DHPIZNAVFVWFSV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.47, ALogP 4.01, HBA 7, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Cc1cnc2c(NCCN)nc3cc(-c4ncc[nH]4)sc3n12
InChIKey: OECHNWOIJYZJLZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.39, ALogP 2.01, HBA 7, HBD 3, PSA 96.92, QED 0.54
Compound (SMILES): CCNC(=O)c1ccc(-c2nc3c(nc(NC)c4ncn(C)c43)s2)cc1
InChIKey: OIZIXVVNGKZDCY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.45, ALogP 3.04, HBA 7, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): CNc1nc2sc(-c3ccc(C(=O)NCc4cccs4)cc3)nc2c2c1ncn2C
InChIKey: WQRPAHBIHFGACO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.55, ALogP 4.28, HBA 8, HBD 2, PSA 84.73, QED 0.43
Compound (SMILES): CNc1nc2cc(-c3nccs3)sc2c2c1ncn2C
InChIKey: PBPPBCBOUZYZAG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.4, ALogP 3.35, HBA 7, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cc1c(-c2ccc3c(c2)COC3)sc(N)c1C#N
InChIKey: DAUJMWLIWGLBPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 256.33, ALogP 3.21, HBA 4, HBD 1, PSA 59.04, QED 0.85
Compound (SMILES): O=C1C=CC(c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)C=C1
InChIKey: ZMQSVTVCYDKXTQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.48, ALogP 5.28, HBA 6, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): CC(=O)c1cc2cc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCNCC5)cc4)n3)ccc2o1
InChIKey: YHOHCOLCFPRRMN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 477.55, ALogP 3.43, HBA 8, HBD 2, PSA 117.43, QED 0.41
Compound (SMILES): CN(CCN)C(=O)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1
InChIKey: WIVMAESXMJYEET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.51, ALogP 4.13, HBA 6, HBD 2, PSA 84.14, QED 0.51
Compound (SMILES): Cc1sc(N)c2c(=O)oc3c4ccccc4ccc3c12
InChIKey: QRANQFHWBDQRPD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 281.34, ALogP 4.05, HBA 4, HBD 1, PSA 56.23, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
InChIKey: ZEECICMMDUHSOU-XPZAPRPFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 732.79, ALogP 6.21, HBA 12, HBD 1, PSA 175.25, QED 0.17
Compound (SMILES): CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
InChIKey: ORMKQTVTTFTZHC-NIGCWPKYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 597.66, ALogP 4.15, HBA 11, HBD 1, PSA 151.46, QED 0.38
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: VGELTAVHRPURPG-GGOITNCBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 611.69, ALogP 4.39, HBA 11, HBD 1, PSA 151.46, QED 0.37
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: CHBNSZDABBHCND-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: HQJYCJFUVSNJFK-NIGCWPKYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 597.66, ALogP 4.15, HBA 11, HBD 1, PSA 151.46, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)C(C)C
InChIKey: CPKOQEWIEAGOLE-GGOITNCBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 611.69, ALogP 4.39, HBA 11, HBD 1, PSA 151.46, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(=O)c1ccccc1
InChIKey: GKBIVOBKGQWSLW-HRSZXCBJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]2[C@]1(C)C(=O)O
InChIKey: JDRFTRQWGQIASU-VRKOFYPXSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 (unknown origin)
Measurement: IC50 > 15200 nM (pChEMBL 4.817999839782715)
Descriptors: MW 642.66, ALogP 4.44, HBA 11, HBD 2, PSA 186.25, QED 0.37
Compound (SMILES): COC(=O)[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc(C#N)cc3)C[C@H]21
InChIKey: POGNFPWKPIMOBK-KKGKHKOLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 656.69, ALogP 4.53, HBA 12, HBD 1, PSA 175.25, QED 0.3
Compound (SMILES): CCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)CC
InChIKey: LITJWEWIVJZXSL-MOOCLLNDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 698.77, ALogP 5.7, HBA 12, HBD 1, PSA 175.25, QED 0.22
Compound (SMILES): CC(C)C(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: LNHXCGUBABIYJG-XFMJBVJYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 726.82, ALogP 6.19, HBA 12, HBD 1, PSA 175.25, QED 0.21
Compound (SMILES): CCCCCC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)CCCCC
InChIKey: PHKZYQXWQLVHMJ-DOLRMFLESA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 63900 nM (pChEMBL 4.193999767303467)
Descriptors: MW 782.93, ALogP 8.04, HBA 12, HBD 1, PSA 175.25, QED 0.09
Compound (SMILES): C[C@]1(COC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: QMBMWRWYPUYZQH-RXTJMKIFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 794.86, ALogP 7.51, HBA 12, HBD 1, PSA 175.25, QED 0.12
Compound (SMILES): CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@H]23)[C@]1(C)COC(C)=O
InChIKey: AFLCDYWHGOSLJQ-LXGHJNSBSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 684.74, ALogP 5.31, HBA 12, HBD 1, PSA 175.25, QED 0.25
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)C(C)C
InChIKey: UTXRNGRLPLXZII-UQGXDOBHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 698.77, ALogP 5.56, HBA 12, HBD 1, PSA 175.25, QED 0.24
Compound (SMILES): CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1
InChIKey: IONKULCWHLTXDF-XPZAPRPFSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 732.79, ALogP 6.21, HBA 12, HBD 1, PSA 175.25, QED 0.17
Compound (SMILES): CC(C)CNc1nccc(NCCN(C)c2cc(-c3ccccc3)nc(N)n2)n1
InChIKey: YIJQXLOTARWYFR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 392.51, ALogP 3.13, HBA 8, HBD 3, PSA 104.88, QED 0.51
Compound (SMILES): CN(CCNc1cc(-c2ccccc2)nc(N)n1)c1ccnc(N)n1
InChIKey: VMQZZVABIMMLNE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 336.4, ALogP 1.65, HBA 8, HBD 3, PSA 118.87, QED 0.62
Compound (SMILES): Nc1nccc(NCCNC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: PAPHHIDVSSTTII-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 296.33, ALogP 1.38, HBA 5, HBD 4, PSA 108.72, QED 0.53
Compound (SMILES): Nc1nccc(NCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)n1
InChIKey: IOKKKUDOJOWDAE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 330.78, ALogP 2.04, HBA 5, HBD 4, PSA 108.72, QED 0.54
Compound (SMILES): CN(CCNc1ccnc(N)n1)C(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OJYQXZJQOKPSGN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.81, ALogP 2.38, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): CN(CCNc1ccnc(N)n1)C(=O)c1cc2ccccc2[nH]1
InChIKey: MNOIZPCLGSLYQO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.36, ALogP 1.72, HBA 5, HBD 3, PSA 99.93, QED 0.67
Compound (SMILES): Nc1nccc(NCCNc2ccnc(N)n2)n1
InChIKey: HRNKJHCWJOMKOK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.28, ALogP -0.05, HBA 8, HBD 4, PSA 127.66, QED 0.54
Compound (SMILES): CC(C)CNc1cc(NCCNc2ccnc(N)n2)nc(N)n1
InChIKey: ZEGJRYLUQCJDGS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.4, ALogP 1.02, HBA 9, HBD 5, PSA 139.69, QED 0.45
Compound (SMILES): CC(C)CCc1cc(NCCNc2ccnc(N)n2)nc(N)n1
InChIKey: CZQVBLWNQGJAEL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.41, ALogP 1.54, HBA 8, HBD 4, PSA 127.66, QED 0.54
Compound (SMILES): Nc1nccc(NCCNc2cc(-c3cccc(Cl)c3)nc(N)n2)n1
InChIKey: UIACBYZKCZCWAB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 356.82, ALogP 2.28, HBA 8, HBD 4, PSA 127.66, QED 0.5
Compound (SMILES): Nc1nc(NCCNc2cc(-c3ccccc3)nc(N)n2)cc(-c2ccccc2)n1
InChIKey: DVXYUXLHTDGETF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 398.47, ALogP 3.29, HBA 8, HBD 4, PSA 127.66, QED 0.35
Compound (SMILES): CC(C)CCc1cc(NCCNc2cc(-c3ccccc3)nc(N)n2)nc(N)n1
InChIKey: JIMJSGKFECMTKT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.51, ALogP 3.21, HBA 8, HBD 4, PSA 127.66, QED 0.41
Compound (SMILES): CC(C)CNc1cc(NCCNc2cc(-c3ccccc3)nc(N)n2)nc(N)n1
InChIKey: CLXOYYRURNEZQS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 393.5, ALogP 2.69, HBA 9, HBD 5, PSA 139.69, QED 0.35
Compound (SMILES): Nc1nc(NCCNc2ccncn2)cc(-c2ccccc2)n1
InChIKey: IBBJBYDHIHMCMO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.36, ALogP 2.04, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): Cc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1
InChIKey: IMEYTJCLPUYHSL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.39, ALogP 2.35, HBA 7, HBD 3, PSA 101.64, QED 0.6
Compound (SMILES): Nc1nc(Cl)cc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1
InChIKey: RZTPFYFGKLIYGT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.82, ALogP 2.28, HBA 8, HBD 4, PSA 127.66, QED 0.39
Compound (SMILES): CC(C)CCc1cc(NCCNc2cc(Cl)nc(N)n2)nc(N)n1
InChIKey: UETHXGLSYDANDF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.86, ALogP 2.2, HBA 8, HBD 4, PSA 127.66, QED 0.42
Compound (SMILES): CC(C)CNc1nc(NCCNc2ccnc(N)n2)cc(-c2ccccc2)n1
InChIKey: BWABJYLJTJRZRN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.48, ALogP 3.11, HBA 8, HBD 4, PSA 113.67, QED 0.42
Compound (SMILES): CC(C)CNc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1
InChIKey: UTFWBUWETGGIEE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 378.48, ALogP 3.11, HBA 8, HBD 4, PSA 113.67, QED 0.42
Compound (SMILES): CC(C)CNc1nccc(NCCNc2cc(-c3cccc(Cl)c3)nc(N)n2)n1
InChIKey: SILKGWGXUSNTHP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.93, ALogP 3.76, HBA 8, HBD 4, PSA 113.67, QED 0.39
Compound (SMILES): CC(C)CNc1nccc(NCCNc2ccnc(N)n2)n1
InChIKey: YCYCFVJENBWWLU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.39, ALogP 1.44, HBA 8, HBD 4, PSA 113.67, QED 0.54
Compound (SMILES): CC(C)CNc1cc(NCCNc2ccnc(N)n2)ncn1
InChIKey: UROJMCFHZJYHCP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 302.39, ALogP 1.44, HBA 8, HBD 4, PSA 113.67, QED 0.54
Compound (SMILES): CC(C)CNc1cc(NCCNc2cc(-c3ccccc3)nc(N)n2)ncn1
InChIKey: VCWPYHKJCCZBJO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.48, ALogP 3.11, HBA 8, HBD 4, PSA 113.67, QED 0.42
Compound (SMILES): CN(CCNc1ccnc(N)n1)c1cc(-c2ccccc2)nc(N)n1
InChIKey: UINJBEYEENLZBW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 1.65, HBA 8, HBD 3, PSA 118.87, QED 0.62
Compound (SMILES): CC(C)CNc1nccc(NCCN(C)c2cc(-c3cccc(Cl)c3)nc(N)n2)n1
InChIKey: PQNOYUJQHSPBEM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human histamine H4 receptor expressed in SK-NM-C cells after 60 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.96, ALogP 3.79, HBA 8, HBD 3, PSA 104.88, QED 0.47
Compound (SMILES): CC(C)CCc1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: KCKSKEKLNIYIQY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human recombinant histamine H4 receptor expressed in SK-NM-C cells after 45 mins
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 263.39, ALogP 1.4, HBA 5, HBD 1, PSA 58.28, QED 0.89
Compound (SMILES): Nc1nccc(NCCNc2cc(-c3ccccc3)nc(N)n2)n1
InChIKey: XATYOWIPMAHEPM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine displacement from human recombinant histamine H4 receptor expressed in SK-NM-C cells after 45 mins
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.38, ALogP 1.62, HBA 8, HBD 4, PSA 127.66, QED 0.5
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)CC
InChIKey: AKFIXMYXISUTAF-OQKLVTEQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.66, ALogP 3.04, HBA 8, HBD 3, PSA 130.36, QED 0.27
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
InChIKey: MVWXLRYZCZSBKW-RXYGMQKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using fluorometric substrate after 15 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.63, ALogP 2.65, HBA 8, HBD 3, PSA 130.36, QED 0.29