lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: UNWOUMIQAOKAID-CHQNGUEUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 791.05, ALogP 2.81, HBA 10, HBD 7, PSA 230.58, QED 0.05
Compound (SMILES): COc1cccc2c1OCC(C(=O)N[C@H](c1ncc(-c3ccccc3)[nH]1)C(C)C)=C2
InChIKey: PKSLUDFXPDOGKG-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 4873 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.48, ALogP 4.37, HBA 4, HBD 2, PSA 76.24, QED 0.64
Compound (SMILES): CC1(C)C(=O)N([C@H]2CCc3c(N)cccc32)c2nc(Nc3ccccc3)ncc21
InChIKey: NLYZJYHBZFQGDP-IBGZPJMESA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.47, ALogP 4.11, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1cccnc1)NC(C)=O
InChIKey: RZDXKPOCHXUITF-MHZLTWQESA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 627.6, ALogP 5.17, HBA 8, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(Br)cc3)[nH]1)=C2
InChIKey: RJBWYAMQHNYTHC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 440.3, ALogP 3.94, HBA 4, HBD 2, PSA 76.24, QED 0.63
Compound (SMILES): CC1(C)CCC=C1c1cccc(C2CCc3ccc([C@@H](CC(=O)O)C4CC4)cc3O2)c1
InChIKey: OBRPAINYPBSYAH-LFQPHHBNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 expressed in HEK293 cells assessed as IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 416.56, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccccc3)n2)cc1
InChIKey: LOASXRXGWPKWPM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.4, ALogP 3.59, HBA 6, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C(C)NC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: HXCUOKXDZNRSGW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 639.17, ALogP 5.89, HBA 7, HBD 4, PSA 129.03, QED 0.24
Compound (SMILES): CN(CCc1c[nH]cn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: JQUYMGRFGDKEMR-RPPGKUMJSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 507.54, ALogP 2.17, HBA 10, HBD 1, PSA 165.89, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(NCc2cc3cccc(-c4ccc5ccccc5c4)c3s2)cc1
InChIKey: HTCVJRAVTBZEGL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Cc1nc(OCCCCCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: CSIRNBPXNVASNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 424.98, ALogP 4.96, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): O=c1[nH]c2ccccc2c2nc3ccccc3nc12
InChIKey: MPMXFOFJILXUSN-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.26, ALogP 2.62, HBA 3, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): Cn1cc(N2C(=O)C(C)(C)c3cnc(Nc4ccccc4)nc32)cn1
InChIKey: RLLWUKYZBGOFRP-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.38, ALogP 2.91, HBA 6, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): CCc1ccccc1-c1cccc2sc(CNc3ccc(CC(=O)O)cc3)cc12
InChIKey: GSSBGKRQWRDPRU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.53, ALogP 6.37, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN=[N+]=[N-])NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: BVEORGJATDQLTJ-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 394.52, ALogP 5.77, HBA 3, HBD 1, PSA 87.09, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2cccc(Cl)c2Cl)CC1
InChIKey: SEGAYJMOYUFNNE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 53600 nM (pChEMBL 4.269999980926514)
Descriptors: MW 447.37, ALogP 3.15, HBA 5, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1
InChIKey: IWSKSGANJCFPOB-NTEUORMPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 11740 nM (pChEMBL 4.929999828338623)
Descriptors: MW 408.5, ALogP 4.73, HBA 5, HBD 1, PSA 70.08, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CNCc2cc3c(-c4ccc5ccccc5c4)cccc3s2)cc1
InChIKey: YSQLRLSKRCCCEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 423.54, ALogP 6.71, HBA 3, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ncccc3c12
InChIKey: UFGCTWUIESUHQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 244.26, ALogP 3.14, HBA 3, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): CC(=O)N1CCC(N2C(=O)C(C)(C)c3cnc(Nc4ccc(F)cc4)nc32)CC1
InChIKey: ZDHVKDSSSIVZNT-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.45, ALogP 2.99, HBA 5, HBD 1, PSA 78.43, QED 0.86
Compound (SMILES): Cc1ccc(-c2csc3nc(-c4ccc(S(N)(=O)=O)cc4)nn23)cc1
InChIKey: OEUKZKKQZXONMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 79.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.46, ALogP 3.08, HBA 6, HBD 1, PSA 90.35, QED 0.6
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccccc3C(F)(F)F)CC2)c2ccc(Cl)cc21
InChIKey: KNFNEOCIXQAEOF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.89, ALogP 3.21, HBA 5, HBD 1, PSA 55.89, QED 0.66
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)cc1O
InChIKey: OFMXKKHEBZVWIR-RQZCQDPDSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.31, ALogP 2.79, HBA 6, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccccc1)c1c[nH]c2ccccc12
InChIKey: NABLVJKVDBRRRX-GXDHUFHOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 4.23, HBA 1, HBD 1, PSA 39.58, QED 0.67
Compound (SMILES): Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCCCCCO2
InChIKey: IPWVZDMBFWEZMI-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using D-Pro-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 515.62, ALogP 3.72, HBA 9, HBD 2, PSA 122.11, QED 0.42
Compound (SMILES): COc1ccc2c(CC#N)c(-c3ccncc3)[nH]c2n1
InChIKey: CNDDOOYITQBHQK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.29, ALogP 2.7, HBA 4, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)C1=Cc2ccccc2OC1)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIKey: BKYQKQUZMNOVTO-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 452.35, ALogP 5.13, HBA 3, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(F)c1
InChIKey: JGWNKPYNEUQGCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.48, ALogP 4.44, HBA 7, HBD 0, PSA 73.39, QED 0.36
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1
InChIKey: XDCOYBQVEVSNNB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 375.49, ALogP 5.68, HBA 3, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): Clc1c(OCc2cccc(-c3cncnc3)c2)ccn2c(CC3CC3)nnc12
InChIKey: VGMOQZOTFPVRIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 391.86, ALogP 4.37, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NCCCCCC(=O)NO)cc2)cc1
InChIKey: WXAQQLMBKHXMFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 510.54, ALogP 4.21, HBA 6, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(N3CCN(CCN(C)C)CC3)cc1)C2
InChIKey: NUMBDZWCPJPBJE-QNGOZBTKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellmans method
Measurement: IC50 = 6382 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.57, ALogP 3.21, HBA 6, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCCCCC(=O)O)sc12
InChIKey: NYNWNQJFZDDEMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.51, ALogP 5.48, HBA 3, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccc(C(F)(F)F)cc1
InChIKey: HGIDDZPEVSEWTC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 409.37, ALogP 4.6, HBA 5, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): Cc1cc2c(=O)n(CCN(C)C)c3ccccc3c2nn1
InChIKey: OSPFLUIYRSHROV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2alpha-mediated decatenation of kinetoplast DNA after 60 mins by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.35, ALogP 1.81, HBA 5, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=C1C(=O)N(CCN2CCN(NCc3ccc(Cl)cc3Cl)CC2)c2ccc(F)cc21
InChIKey: YRWBHOCYPAGGQW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 451.33, ALogP 2.98, HBA 5, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): O=C(O)CCCNCc1cc2cccc(-c3cccc(C(F)(F)F)c3)c2s1
InChIKey: QWRJOELCSWLLJI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.43, ALogP 5.54, HBA 3, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCCCSc1nc2ccccc2s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: MSAURTIKMRYURN-ZDCRTTOTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 819.11, ALogP 3.59, HBA 10, HBD 7, PSA 230.58, QED 0.05
Compound (SMILES): Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: RVHIQZXLOPWHQA-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.94, ALogP 5.28, HBA 7, HBD 1, PSA 121.86, QED 0.34
Compound (SMILES): O=c1c2c(c(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)nn1-c1ccc(Cl)c(Cl)c1)CCCC2
InChIKey: PGIHYZYFXHVWLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 571.48, ALogP 6.35, HBA 7, HBD 0, PSA 73.39, QED 0.24
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)cc(Cl)c1
InChIKey: JVABRSGCXNDWBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F
InChIKey: BABRCHGZJZETCK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540, ALogP 5.33, HBA 6, HBD 2, PSA 107.82, QED 0.32
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)Cn1cc(-c2ccc(Cl)c(Cl)c2)nn1
InChIKey: WGRLNCTVKFHINW-AWEZNQCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 20750 nM (pChEMBL 4.679999828338623)
Descriptors: MW 386.29, ALogP 4.3, HBA 4, HBD 2, PSA 72.52, QED 0.54
Compound (SMILES): CN(C)CCN(C)c1ccc([N+](=O)[O-])cc1C(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: RVUSWRURQZHIRT-ZVHZXABRSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 448.49, ALogP 2.22, HBA 9, HBD 0, PSA 123.38, QED 0.29
Compound (SMILES): O=C(NCc1ncc(-c2ccccc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: CCZTZKSTJWPDJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 5193 nM (pChEMBL 5.289999961853027)
Descriptors: MW 331.38, ALogP 3.17, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): COc1cccc2c1OCC(C(=O)N1CCC[C@H]1c1ncc(-c3ccccc3)[nH]1)=C2
InChIKey: REUITBUIHUKXEL-FQEVSTJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 401.47, ALogP 4.22, HBA 4, HBD 1, PSA 67.45, QED 0.71
Compound (SMILES): Clc1ccccc1COc1ccn2c(CC3CC3)nnc2c1Cl
InChIKey: SYKYOLFOQONDPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 348.23, ALogP 4.57, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): O=C(O)Cc1cccc(NCc2cc3cc(-c4ccc5ccccc5c4)ccc3s2)c1
InChIKey: MQURLYDSZBSNTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 6.96, HBA 3, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): C[C@H](c1cccc(O)c1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: UHEQNWGXIQUUOV-CYBMUJFWSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 375.43, ALogP 3.71, HBA 6, HBD 2, PSA 91.24, QED 0.72
Compound (SMILES): CSCCc1c(-c2cccnc2)nn(-c2ccc(Cl)c(Cl)c2)c1OCCCNC(=O)[C@H](Cc1ccncc1)NC(C)=O
InChIKey: NASPEMYKFORLTJ-MHZLTWQESA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of recombinant GGT1 (unknown origin) using GGPP as substrate preincubated for 5 mins followed by protein addition measured over 20 mins by fluorescence assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 627.6, ALogP 5.17, HBA 8, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(F)cc12
InChIKey: WFZZFRGISANTSQ-WUXMJOGZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.27, ALogP 3.77, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1ccccc1
InChIKey: VPYJUJWHNRADAQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSc1ncc(-c2ccccc2)s1)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: VKYGPRULOARDAX-ZDCRTTOTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 817.09, ALogP 3.32, HBA 10, HBD 7, PSA 230.58, QED 0.05
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: MWPXTZNYBKJJLY-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 639.17, ALogP 5.89, HBA 7, HBD 4, PSA 129.03, QED 0.23
Compound (SMILES): CN(CCc1ccncc1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: MKHGTPPDGWFEBX-JVWAILMASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.56, ALogP 2.84, HBA 10, HBD 0, PSA 150.1, QED 0.19
Compound (SMILES): FC(F)(F)c1c(OCC2(c3ccccc3)CCCCC2)ccn2c(CC3CC3)nnc12
InChIKey: RIJQEYSVQQXNHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 429.49, ALogP 5.98, HBA 4, HBD 0, PSA 39.42, QED 0.48
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCn2c(C)nc3ccccc3c2=O)CC1
InChIKey: PPAXAVLNBLOIDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from recombinant human 5-HT7A receptor expressed in CHOK1 cell membranes after 40 mins by liquid scintillation counting method
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 434.58, ALogP 4.1, HBA 6, HBD 0, PSA 50.6, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](N)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
InChIKey: LIGYWCYZDSFZDE-UGUYLWEFSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QWJ9
Assay: Inhibition of biotin labelled VEGF165 binding to rat recombinant NRP-1/Fc chimeric protein incubated for overnight by competitive ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.6, ALogP -2.3, HBA 7, HBD 8, PSA 232.83, QED 0.1
Compound (SMILES): CC1(C)CN(C2CCCCC2)c2nc(Nc3ccccc3)ncc21
InChIKey: UMJQDPKVYPKPHS-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.46, ALogP 4.65, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): Cc1ccc(-c2cccc3cc(CNCCCC(=O)O)sc23)cc1
InChIKey: PVZINPTXYJNMJH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.46, ALogP 4.83, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Cl)cc4)nc3s2)cc1
InChIKey: NKXFTDUIENMOER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 390.88, ALogP 3.43, HBA 6, HBD 1, PSA 90.35, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1.Cl
InChIKey: DSMKQJRFZUULOL-NCNOEJATSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at GPR88 in mouse striatal membranes assessed as increase in [35S]-GTP-gammaS binding
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): Cc1cc(Nc2nccc(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ZOBDMHGXSCZHMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly (Glu:Tyr) as substrate
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.57, ALogP 2.67, HBA 8, HBD 3, PSA 116.48, QED 0.52
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1
InChIKey: BLNKUCXNQVZRQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 448.5, ALogP 4.16, HBA 7, HBD 0, PSA 73.39, QED 0.4
Compound (SMILES): Nc1nc2ccccc2c2cc3cnccc3cc12
InChIKey: IYVQQCVYXOLJDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 3.52, HBA 3, HBD 1, PSA 51.8, QED 0.38
Compound (SMILES): CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(-c4nnc(C)[nH]4)cc3)nc21
InChIKey: UMFAPFNNWGYNPF-LBPRGKRZSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 391.48, ALogP 3.74, HBA 6, HBD 2, PSA 99.69, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: NOQOFLYOHWIEIX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 485.97, ALogP 4.02, HBA 6, HBD 3, PSA 109.66, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIKey: YBSYHFKOEIPBKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human erythrocyte cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 401.43, ALogP 2.68, HBA 8, HBD 1, PSA 133.49, QED 0.41
Compound (SMILES): COc1cc(OC)c([C@H]2[C@H](c3cccs3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: GHNOBPHHWDUEPX-SFTDATJTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 using CO2 as substrate preincubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 474.56, ALogP 3.29, HBA 7, HBD 1, PSA 108.16, QED 0.53
Compound (SMILES): COc1cccc2c1OCC(C(=O)N[C@H](c1ncc(-c3ccc(Br)cc3)[nH]1)C(C)C)=C2
InChIKey: HCENCWHFWYSVEH-NRFANRHFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 3408 nM (pChEMBL 5.46999979019165)
Descriptors: MW 482.38, ALogP 5.14, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): CC(CNCc1cc2cccc(-c3ccc4ccccc4c3)c2s1)C(=O)O
InChIKey: SQLOOEOVGCQUCF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.49, ALogP 5.53, HBA 3, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: DTVSOQNFDJEARZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 452.96, ALogP 5.04, HBA 4, HBD 2, PSA 61.6, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)ncn1CCCCCN1CCN(c2ccccc2)CC1
InChIKey: QNAOSCIBJPUSDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5-HT1A receptor expressed in CHOK1 cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.54, ALogP 3.9, HBA 5, HBD 0, PSA 41.37, QED 0.54
Compound (SMILES): O=c1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: GHTCUTDLPUFFNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 531.42, ALogP 5.86, HBA 7, HBD 0, PSA 73.39, QED 0.27
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
InChIKey: CPHRCQUGNAGVIB-FWJAZRMLSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to full length human LXRalpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 411.46, ALogP 1.75, HBA 5, HBD 3, PSA 106.1, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MRSJGZOHZHYGIE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 24 hrs by SAMDI mass spectroscopic analysis
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.61, ALogP 3.44, HBA 7, HBD 3, PSA 130.39, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C\c1ccc(N3CCN(CCCN(C)C)CC3)cc1)C2
InChIKey: JIKSCUVXZSYHEX-XLNRJJMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellmans method
Measurement: IC50 = 6056 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.57, ALogP 3.59, HBA 5, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C)c2)ncc1Cl
InChIKey: QXQGHCJUTRTRLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.8, ALogP 3.52, HBA 7, HBD 2, PSA 93.96, QED 0.64
Compound (SMILES): COc1ccccc1CNN1CCN(CCN2C(=O)C(=O)c3cc(Cl)ccc32)CC1
InChIKey: PGQAUPSVRDYRKE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 428.92, ALogP 2.2, HBA 6, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(OC)c(O)c(-c2cc(CCC(=O)CC(O)CCCCC)cc(OC)c2O)c1
InChIKey: PXEPVAYIMVKWSC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant C-terminal His-tagged human LTA4H aminopeptidase activity expressed in Escherichia coli using L-alanine-4-nitro-anilide hydrochloride as substrate preincubated for 20 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.77, ALogP 6.45, HBA 8, HBD 4, PSA 133.52, QED 0.12
Compound (SMILES): COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccc(Cl)cc2Cl)CC1
InChIKey: SEHQXQZEQDTBIG-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Mycobacterium smegmatis
UniProt: P0C559
Assay: Inhibition of Mycobacterium smegmatis DNA gyrase B expressed in BL21(DE3)pLysS cells assessed as inhibition of DNA supercoiling activity in presence of ATP measured after 30 mins by malachite green dye based assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.37, ALogP 2.85, HBA 6, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNCc4ccccc4)CC3)cccc21
InChIKey: RJFZRWZZAMXOMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.66, ALogP 4.18, HBA 6, HBD 1, PSA 57.58, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F
InChIKey: FWPLARWSUMKWOX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3186 nM (pChEMBL 5.5)
Descriptors: MW 510.01, ALogP 5, HBA 5, HBD 3, PSA 90.7, QED 0.42
Compound (SMILES): O=C(NN=C1CC(c2ccccc2)NC(c2ccccc2)C1)c1ccc(C(F)(F)F)cc1F
InChIKey: IPRSNMLWTNXASL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 90060 nM (pChEMBL 4.039999961853027)
Descriptors: MW 455.46, ALogP 5.8, HBA 3, HBD 2, PSA 53.49, QED 0.39
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)ccc1Cl
InChIKey: JRNSVVDDKAJZGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 517.39, ALogP 5.47, HBA 7, HBD 0, PSA 73.39, QED 0.3
Compound (SMILES): CCCc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: UWDJHLUDQZOPHJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.55, ALogP 6.33, HBA 6, HBD 1, PSA 81.93, QED 0.28
Compound (SMILES): CN(CCCN1CCOCC1)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: OINXPJSUSPOFIX-MTDXEUNCSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human p110beta/N-terminal His-tagged human p85alpha expressed in baculovirus infected sf cells using L-alpha-phosphatidylinositol as substrate after 1 hr in presence of [gamma33]-ATP by thin layer chromatographic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.62, ALogP 1.89, HBA 10, HBD 0, PSA 130.33, QED 0.31
Compound (SMILES): O=C(C1=Cc2ccccc2OC1)N1CCC[C@H]1c1ncc(-c2ccc(Cl)cc2)[nH]1
InChIKey: HYPRTMZYEIYYBW-FQEVSTJZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 3882 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.89, ALogP 4.87, HBA 3, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): Clc1ccc(COc2ccn3c(CC4CC4)nnc3c2Cl)cc1
InChIKey: KUUBQNTYRGCVKJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 348.23, ALogP 4.57, HBA 4, HBD 0, PSA 39.42, QED 0.68
Compound (SMILES): CCc1ccccc1-c1cccc2cc(CNCCC(=O)O)sc12
InChIKey: SPHRJGSBRQBASU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.46, ALogP 4.7, HBA 3, HBD 2, PSA 49.33, QED 0.61
Compound (SMILES): NC(CNCc1cc2cc(-c3ccc4ccccc4c3)ccc2s1)C(=O)O
InChIKey: ZEEWVVHNUHNZHK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount scintillation counting method
Measurement: EC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 376.48, ALogP 4.22, HBA 4, HBD 3, PSA 75.35, QED 0.47
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCCCCSc1cccc2ccccc12)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: DRNHFFJUNWLGKR-IMKBVMFZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human His6/GST-tagged SIRT1 expressed in Escherichia coli assessed as reduction in H2N-HK-[Nepsilon-acetyl-lysine]-LM-COOH deacetylation measured after 10 mins in presence of beta-NAD+ by RP-HPLC assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 784.04, ALogP 3.35, HBA 8, HBD 7, PSA 217.69, QED 0.05
Compound (SMILES): C[C@@H](c1ccc(F)cc1)N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc21
InChIKey: KWJOTUQSCIOUKF-ZDUSSCGKSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full length human MARK3 using biotin labeled peptide substrate by HTRF based assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 377.42, ALogP 4.14, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2c(SCC(=O)NCc3cccc(Br)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GFZMDLWOFYQYDB-XKLVTHTNSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK expressed in Escherichia coli BL21(DE3) assessed as reduction in NADP production using NAD as substrate by glucose-6-phosphate dehydrogenase coupled enzyme based spectrophotometric method
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 550.4, ALogP 1.51, HBA 11, HBD 4, PSA 197.17, QED 0.14
Compound (SMILES): O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc2ccccc2c1
InChIKey: OBXWYCFPQDIBPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 498.56, ALogP 5.31, HBA 7, HBD 0, PSA 73.39, QED 0.28
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YDKLHYJHKCPSJM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 10mer-Thr-FAM probe binding to human WDR5 after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 653.2, ALogP 6.28, HBA 7, HBD 4, PSA 129.03, QED 0.22
Compound (SMILES): FC(F)(F)c1c(OC2CC(c3ccccc3)C2)ccn2c(CC3CC3)nnc12
InChIKey: RRXBINRLCLVQAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in HEK293 cells coexpressing rat glutamate transporter assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins in presence of orthosteric antagonist LY341495 by FLIPR assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 387.41, ALogP 5.03, HBA 4, HBD 0, PSA 39.42, QED 0.62
Compound (SMILES): O=C(NCc1ncc(-c2ccc(F)cc2)[nH]1)C1=Cc2ccccc2OC1
InChIKey: GZARCZOCMUFCAQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using sodium D-glucuronate as substrate preincubated for 10 mins followed by substrate addition measured for 4 mins
Measurement: IC50 = 1842 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.37, ALogP 3.31, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCNC4CCN(Cc5ccccc5)CC4)CC3)cccc21
InChIKey: OJFCLAACSLBCMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in CHOK1 cell membranes measured after 60 mins by scintillation counter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.79, ALogP 4.64, HBA 7, HBD 1, PSA 60.82, QED 0.28