lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccccc4Cl)oc3C)c2)cc1
InChIKey: CBAMKUWAFADTHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): O=CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: LVAYTHPNGILWPF-KBQPJGBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 299.33, ALogP 0.72, HBA 4, HBD 2, PSA 70, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: UNKSWQVJNKCXOO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-induced chemotaxis after 1 hr by crystal violet staining
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.04, ALogP 4.22, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): O=S(=O)(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@H]2C1)C(F)(F)F
InChIKey: UCUHPRBZQBMMNA-MVBJNABHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 545.94, ALogP 4.29, HBA 5, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-CHWFTXMASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4cccc(Cl)c4)oc3C)c2)cc1
InChIKey: FONBZQATAUXFLY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 520.97, ALogP 6.28, HBA 6, HBD 1, PSA 102.1, QED 0.28
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(F)cc4)oc3C)c2)cc1
InChIKey: VKTPKSCHNKUPDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 504.51, ALogP 5.76, HBA 6, HBD 1, PSA 102.1, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cccc(C(F)(F)F)c1)NO
InChIKey: ZOPUASBAPJLYBB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.32, ALogP 3.49, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CN1CCN(c2ncnc3c2oc2ccc(Cl)cc23)CC1
InChIKey: VUWKQWOFKSEXGA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine human recombinant histamine H4 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 302.76, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: FGIKBEHQPSXRFZ-GWOFURMSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped flow carbon dioxide hydrase assay method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 304.32, ALogP -1.82, HBA 7, HBD 5, PSA 142.11, QED 0.44
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)c2)cc1
InChIKey: IDHIDEDZMRDHGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 542.63, ALogP 6.92, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)c2)cc1
InChIKey: MKYKWIGWLDLXHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 562.62, ALogP 7.29, HBA 6, HBD 1, PSA 102.1, QED 0.19
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(N5CCOCC5)cc4)oc3C)c2)cc1
InChIKey: YOQQPFKATOJNLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 571.63, ALogP 5.46, HBA 8, HBD 1, PSA 114.57, QED 0.26
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C#N)cc4)oc3C)c2)cc1
InChIKey: LDOTVBJQMMQROS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7257 nM (pChEMBL 5.139999866485596)
Descriptors: MW 511.53, ALogP 5.49, HBA 7, HBD 1, PSA 125.89, QED 0.31
Compound (SMILES): COc1ccc(-c2nc(COc3cccc(CN(CC(=O)O)C(=O)Oc4ccc(C)cc4)c3)c(C)o2)cc1
InChIKey: FFHBRHCAYNKEBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 516.55, ALogP 5.63, HBA 7, HBD 1, PSA 111.33, QED 0.29
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: MXIOGEZGIZYSII-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.57, ALogP 4.39, HBA 7, HBD 0, PSA 83.01, QED 0.37
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: GQGMGPZPVHWSRC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 547.63, ALogP 3.79, HBA 8, HBD 0, PSA 107.92, QED 0.34
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: HLGHAHZUUARNCW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 519.62, ALogP 4.22, HBA 8, HBD 0, PSA 90.85, QED 0.36
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C)cc4)oc3C)c2)cc1
InChIKey: QQURUBZIWQUADK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 500.55, ALogP 5.93, HBA 6, HBD 1, PSA 102.1, QED 0.3
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(C)C)cc4)oc3C)c2)cc1
InChIKey: OLZIRYIUFPHXPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.61, ALogP 6.75, HBA 6, HBD 1, PSA 102.1, QED 0.24
Compound (SMILES): Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)c2)cc1
InChIKey: GLBHSLFQNFPRMJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2737 nM (pChEMBL 5.559999942779541)
Descriptors: MW 554.52, ALogP 6.64, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: SLAGVDVFVOTFNB-HSZRJFAPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.58, ALogP 2.08, HBA 5, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): COc1cc(-c2cnc3cc(C)cc(-c4ccc(CC(=O)N5CCS(=O)(=O)CC5)cc4)c3n2)cc(OC)c1OC
InChIKey: QVRUUIVCOVCNGQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.66, ALogP 4.1, HBA 8, HBD 0, PSA 107.92, QED 0.33
Compound (SMILES): COc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: JAWKHVZHKTWGST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 4.53, HBA 7, HBD 0, PSA 83.01, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: OULZBAGEWRZSEB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 485.54, ALogP 4.46, HBA 7, HBD 0, PSA 83.01, QED 0.4
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: GQNZGCARKRHPOH-RQIKCTSVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 898.05, ALogP 3.91, HBA 18, HBD 1, PSA 218.19, QED 0.15
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCCC2)c1
InChIKey: VJLLKKNPFAWXSC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4498 nM (pChEMBL 5.349999904632568)
Descriptors: MW 512.99, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCCC2)c1
InChIKey: JBCVQQAMZPGYCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 9444 nM (pChEMBL 5.03000020980835)
Descriptors: MW 498.96, ALogP 5.85, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OC2CCC2)c1
InChIKey: DBKTZXWSVJBIFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5293 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.94, ALogP 5.46, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1COc1cccc(CN(CC(=O)O)C(=O)OCC2CC2)c1
InChIKey: LCGZOVMJVMQILM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5336 nM (pChEMBL 5.269999980926514)
Descriptors: MW 484.94, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CC#N)c1O
InChIKey: FFXAXBWNIHNCFR-AWNIVKPZSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.22, ALogP 0.67, HBA 7, HBD 2, PSA 137.85, QED 0.46
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: HTXMSBSZASVVFP-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 566.02, ALogP 2.74, HBA 5, HBD 2, PSA 84.99, QED 0.51
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4)c3n2)cc(OC)c1OC
InChIKey: WLUISUFZNRYUDB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 4.82, HBA 7, HBD 0, PSA 65.94, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: GIEHCMJOLMYDLH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC
InChIKey: BUNXZYXBVGVIPQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.57, ALogP 4.77, HBA 7, HBD 0, PSA 83.01, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)cc(OC)c1OC
InChIKey: CSIZOJIMVWNMST-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): CCCOC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: GAVIDKXVNZRKJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 10310 nM (pChEMBL 4.989999771118164)
Descriptors: MW 472.93, ALogP 5.32, HBA 6, HBD 1, PSA 102.1, QED 0.43
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
InChIKey: UJIBXDMNCMEJAY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.87, ALogP 4.54, HBA 6, HBD 1, PSA 102.1, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: RMNQHMQKUFGTQZ-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA cells
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 549.57, ALogP 2.22, HBA 5, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCN2CCN(C(=O)c3cc(F)ccc3F)CC2)C1
InChIKey: QIBDSCJTWMYQTC-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 567.56, ALogP 2.36, HBA 5, HBD 2, PSA 84.99, QED 0.48
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4C)c3n2)cc(OC)c1OC
InChIKey: BJKIDAJALFVMDP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 485.58, ALogP 5.13, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)cc4F)c3n2)cc(OC)c1OC
InChIKey: QGHDWXGDKDWKGF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 489.55, ALogP 4.96, HBA 7, HBD 0, PSA 65.94, QED 0.36
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1
InChIKey: BUYQNLCSZXGAEE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 569.73, ALogP 3.89, HBA 7, HBD 0, PSA 86.71, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc3ncc(-c4ccc(C(=O)N5CCOCC5)c(C)c4)nc23)ccc1CN1CCOCC1
InChIKey: QTMBJAFKWNRRDA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 522.65, ALogP 4.89, HBA 6, HBD 0, PSA 67.79, QED 0.37
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: PDNNOFTUQUSMHH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.61, ALogP 4.72, HBA 6, HBD 0, PSA 67.79, QED 0.38
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: GBRGJHQHNKMEPR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.6, ALogP 4.86, HBA 6, HBD 0, PSA 67.79, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
InChIKey: LBZZVBOHWAZYRL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 515.61, ALogP 4.83, HBA 6, HBD 0, PSA 44.73, QED 0.38
Compound (SMILES): c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: YPTODVXKEJXEET-LJAQVGFWSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of radiolabeled TARC from CCR4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 5.72, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-SECBINFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to histamine H2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3F)nncc2c1
InChIKey: WAKUIUNRDNSMQR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to c-Kit by scintillation proximity assay
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 397.45, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YIIUPUWFCBAYMU-ARFHVFGLSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.38, ALogP 0.62, HBA 8, HBD 2, PSA 115.03, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(Cc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YSZNONLNIIELSQ-GVDBMIGSSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Ureaplasma parvum serovar 3 (strain ATCC 700970)
UniProt: Q9PPP5
Assay: Inhibition of Ureaplasma parvum thymidine kinase by liquid scintillation counting
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 383.41, ALogP 0.55, HBA 8, HBD 2, PSA 115.03, QED 0.66
Compound (SMILES): O=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2nc(CC3CCCCC3)c[nH]2)cc1
InChIKey: WRTOIQWQOCBQCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 424.49, ALogP 5.96, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3C(=O)O)cc2)n1
InChIKey: PQISNHZUGIWXPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C(=O)O)n3)cc2)n1
InChIKey: ZCNDXFIXQKOLSQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccccc1Cl
InChIKey: ZBQGQODXTZYKLE-CAOOACKPSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: NSOPBBBAYUYNKP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human cloned adenosine A2b receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.41, ALogP 2.77, HBA 9, HBD 1, PSA 133.14, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: MXAUIAYYRYRHPY-NGZAGFBYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 8740 nM (pChEMBL 5.058000087738037)
Descriptors: MW 414.5, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CCCCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MUFMZCVIZNOACI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.48, ALogP 7.22, HBA 3, HBD 1, PSA 42.23, QED 0.2
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc21
InChIKey: ZVLMEBRSAAPUQR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.33, ALogP 3.95, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XCIZWKVVZYEZHT-QUNVUJPXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 454.56, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCCCN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: ACTXFRVOVCDZTE-CRWYYUFWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 5720 nM (pChEMBL 5.243000030517578)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1
InChIKey: WHSOLWOTCHFFBK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.55, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C)ccc21
InChIKey: NWMRKJJLGPOYJH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.36, ALogP 4.26, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: ZQSNZROOZBSWNB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 294.27, ALogP 2.15, HBA 8, HBD 1, PSA 104.36, QED 0.62
Compound (SMILES): CSc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: APSHQFCMMKRIFB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 248.27, ALogP 1.08, HBA 8, HBD 1, PSA 95.13, QED 0.68
Compound (SMILES): CN(C)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NKEUCELRWWKAGP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 245.25, ALogP 0.43, HBA 8, HBD 1, PSA 98.37, QED 0.7
Compound (SMILES): CSc1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: YBQYCFLVEKFGGT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.5, ALogP 4.27, HBA 8, HBD 1, PSA 98.21, QED 0.39
Compound (SMILES): CSc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: OCMKXBYNWNGRGY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.41, ALogP 2.68, HBA 8, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1
InChIKey: HAHUTUCPPSBANJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 396.43, ALogP 2.69, HBA 9, HBD 1, PSA 107.44, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CXIYVOOQCNGGIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: FTOGLQXKLWNGLW-VHNNBIRDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.59, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCOCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: QHXVYERZGJLRLF-OJLMCXTGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 498.61, ALogP 4.16, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3F)nc12
InChIKey: LGVIXHMVSRYWJL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CC)ccc21
InChIKey: QWKLZIALZQJOSN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 279.38, ALogP 4.52, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CO)ccc21
InChIKey: UULXHXIRZISPDW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CSc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: AIUWWXNDBNYFMD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.39, ALogP 3.15, HBA 8, HBD 2, PSA 110.24, QED 0.53
Compound (SMILES): CSc1nc(NC(=O)Nc2ccc(C)cc2)n2nc(-c3ccco3)nc2n1
InChIKey: LTFBMYBJINEUDT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.42, ALogP 3.45, HBA 8, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: FMUCBLVTUKPMAE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 412.41, ALogP 3.75, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12
InChIKey: FHLFDNGKWOUAFE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.97, ALogP 7.1, HBA 5, HBD 2, PSA 75.11, QED 0.16
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ccccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: CSQOOKHGXFRBEQ-MHMLHYMTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 491.58, ALogP 4.58, HBA 4, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: JYOPFNFGXYLUHA-OJLMCXTGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 491.58, ALogP 4.58, HBA 4, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: SPVBIVLOVRDUPG-HCCOPHJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 3070 nM (pChEMBL 5.513000011444092)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-DBJGKHSESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21
InChIKey: ZSNPVTVSKMYBCK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 307.44, ALogP 5.25, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): CCCCCC(=O)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: VBPFFNMUFRTXON-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.42, ALogP 4.09, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: VAGCPIHLOMMMDJ-SYRFRKFLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.56, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of N-terminal GST-fused recombinant human NSD3 (1021 to 1322 residues) expressed in Escherichia coli using SAM as substrate preincubated for 20 mins followed by substrate addition measured after 1 hrs by hotspot assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): CN(C)c1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: SBBSNIXRGIGYMZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.48, ALogP 3.62, HBA 8, HBD 1, PSA 101.45, QED 0.43
Compound (SMILES): CN(C)c1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: VDIYQIPVQPUZME-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 363.38, ALogP 2.03, HBA 8, HBD 1, PSA 101.45, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: JLFPCGNSVPGCPV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 393.41, ALogP 2.04, HBA 9, HBD 1, PSA 110.68, QED 0.53
Compound (SMILES): CCCCCC(=O)Nc1nc(N(C)C)nc2nc(-c3ccco3)nn12
InChIKey: MXGNPZRQEUOQFW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 343.39, ALogP 2.36, HBA 8, HBD 1, PSA 101.45, QED 0.66
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: RESVNXVNOWGHOF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.37, ALogP 2.49, HBA 8, HBD 2, PSA 113.48, QED 0.57
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Cl)cc2)n1)c1cccc2ccccc12
InChIKey: ZURVSPQUXUYAKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.35, ALogP 6.6, HBA 5, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ccncn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XTMJGCFAFCZMPD-HCCOPHJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ncccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: WAAMCZYAPJAPAO-HCCOPHJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 413.17, ALogP 3.28, HBA 8, HBD 2, PSA 149.46, QED 0.17
Compound (SMILES): O=S(=O)(NCB(O)O)c1cc2c(Cl)ccc(Cl)c2s1
InChIKey: ZRZPQNCNBISJFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta-lactamase OXA40
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 340.02
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIKey: ZBNARPCCDMHDDV-HVMBLDELSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: QPLYILIGJGWUDW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 378.4, ALogP 2.8, HBA 8, HBD 2, PSA 113.48, QED 0.56
Compound (SMILES): Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C
InChIKey: UEQNACZGOCKYJM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CZVVMRNEBRFYTL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Multi-Cycle Kinetic parameter establishment of 8 compounds to gain n=3 Completed over 3 identical immbolized CM5 chips
Measurement: Kd = 10.65 nM (pChEMBL 7.96999979019165)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
InChIKey: FATFDRYYCYZBQB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay
Measurement: IC50 = 13398 nM (pChEMBL 4.869999885559082)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)cn1
InChIKey: IMQVBCRZLIQNPG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay
Measurement: IC50 = 6161 nM (pChEMBL 5.210000038146973)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: KNLPKQCGTFMRRN-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 482.47, ALogP 3.93, HBA 5, HBD 4, PSA 138.95, QED 0.25
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: HQTDBFXCCUUCFU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B by rapid dilution method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.45, ALogP 4.21, HBA 4, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
InChIKey: MENIKIFJGYYVNI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62