lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(-c4cncnc4)on3)cc2)c1
InChIKey: NEVGYKYJYBKPHV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
InChIKey: PURCTPVNRDSZSF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.35, ALogP 3.32, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): Cc1nc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2Cl)CC1
InChIKey: ZPYOYUYNAPVIGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.88, ALogP 1.39, HBA 8, HBD 0, PSA 98.28, QED 0.66
Compound (SMILES): CCCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: JSYZTQXLIJIXLG-JYVUFNORSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.5, ALogP 1.71, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WKPBEHBVALMEDG-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.67, ALogP 4.46, HBA 6, HBD 4, PSA 118.37, QED 0.25
Compound (SMILES): CCOC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: DFPFHXVJSRKKMF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.59, ALogP 5.12, HBA 5, HBD 2, PSA 72.04, QED 0.39
Compound (SMILES): CS(=O)(=O)N1CCC(Sc2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: GPZSWMNMZDOGSX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293-A cells using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.49, ALogP 2.88, HBA 6, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: OIDBPSOIVPMQGT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 356.43, ALogP 3.97, HBA 5, HBD 1, PSA 54.19, QED 0.6
Compound (SMILES): C#CCNc1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: KAGDNVIOQIQHII-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.33, ALogP 2.07, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: GSLOZYOVQCXSFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.65, ALogP 5.78, HBA 4, HBD 2, PSA 92.75, QED 0.3
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1Cl
InChIKey: WCKLAHADLOKOLH-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 4610.5 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.86, ALogP 3.8, HBA 6, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)[C@@H]1CC2(CCCCC2)CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIKey: ALCYYDYSILTTKJ-JENIJYKNSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 544.64, ALogP 2.54, HBA 6, HBD 3, PSA 133.91, QED 0.38
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OC)n1
InChIKey: JRTJUXSROZEUJN-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by Topcount scintillation counting method
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 251.37, ALogP 4.09, HBA 3, HBD 1, PSA 42.35, QED 0.67
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)sn1
InChIKey: OBIHESXMHABHQF-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.46, ALogP 2.5, HBA 6, HBD 1, PSA 85.36, QED 0.81
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1NC(=O)N1CCOCC1)NC(=O)C2=C(C)C
InChIKey: NVGJQSIUOWLROS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 486.55, ALogP 3.11, HBA 6, HBD 3, PSA 126.07, QED 0.56
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(I)cc21
InChIKey: FSXJEJKVBFRVTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 323.15, ALogP 1.69, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cnc(Cl)cc4Cl)C(=C)[C@@H]3C[C@H]12
InChIKey: QDZRULTZUAEJNG-YGJLDZOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 422.31, ALogP 4.78, HBA 5, HBD 0, PSA 65.49, QED 0.3
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c1
InChIKey: YEZPBFAECVWUPG-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 365.41, ALogP 1.38, HBA 6, HBD 2, PSA 110.38, QED 0.77
Compound (SMILES): c1ccc(CN2CCC(NCCCCCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: ZBPJIEQJMNSVBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 439.65, ALogP 6.61, HBA 3, HBD 1, PSA 20.2, QED 0.28
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(-c2cncs2)cc1.Cl.Cl
InChIKey: AHRTXLGFVIEWEV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3NS(=O)(=O)C3CC3)n2)ccc1N1CCC(N(C)C)CC1
InChIKey: SOBTYTLFUFDEOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant (unknown origin)
Measurement: IC50 = 12.57 nM (pChEMBL 7.900000095367432)
Descriptors: MW 556.14, ALogP 5.36, HBA 8, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): Cc1nc2oc3c(N4CCC4)ncnc3c2c(C)c1Cl.Cl
InChIKey: XTGUHJNHPASJKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 288.74, ALogP 3.25, HBA 5, HBD 0, PSA 55.05, QED 0.69
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn3c2CCC3)CC1
InChIKey: XWBGDNOZZLIRHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 386.48, ALogP 1.75, HBA 7, HBD 0, PSA 85.39, QED 0.68
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc([N+](=O)[O-])c1
InChIKey: CYTDYHLGVZPCTI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.33, ALogP 2, HBA 7, HBD 0, PSA 89.46, QED 0.54
Compound (SMILES): O=C(CNCCCCNCC(=O)Nc1c2c(nc3c1CCC3)CCCC2)Nc1c2c(nc3c1CCC3)CCCC2
InChIKey: GSBGMPKFLCWHGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuchE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 544.74, ALogP 3.75, HBA 6, HBD 4, PSA 108.04, QED 0.32
Compound (SMILES): Cc1ccccc1CCNCC(O)c1ccc(O)c2c1OCC(=O)N2.Cl
InChIKey: FWCYYJOMRRUBHU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 342.4, ALogP 1.9, HBA 5, HBD 4, PSA 90.82, QED 0.48
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AJQGJOSWZUAVFV-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.53, ALogP 1.28, HBA 8, HBD 2, PSA 120.3, QED 0.42
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: FHNPGKFSVMZHGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.59, ALogP 5.95, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): COc1cccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)c1
InChIKey: STOWMPUHSCFOSF-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Binding affinity to 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by ITC assay
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 1, PSA 99.36, QED 0.74
Compound (SMILES): Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-c4cnoc4)c3c2)c1
InChIKey: XDPZIMBOLIRSMT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.35, ALogP 4.61, HBA 5, HBD 2, PSA 75.97, QED 0.48
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)o1
InChIKey: URAUBDCJGRESTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C3CCN(C(=O)c4ccccc4)CC3)cc2)cc1
InChIKey: ITOCNBUUDLLSTD-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.61, ALogP 3.07, HBA 6, HBD 3, PSA 125.04, QED 0.31
Compound (SMILES): CNC[C@@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIKey: UMKLFWMQTDMELK-GOSISDBHSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.99, ALogP 4.05, HBA 6, HBD 2, PSA 57.62, QED 0.51
Compound (SMILES): FC(F)(F)[C@H]1CC[C@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: NMSIXQATFTUNGS-MQMHXKEQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.85, ALogP 4.6, HBA 5, HBD 0, PSA 49.17, QED 0.67
Compound (SMILES): COCCCNc1nncc2c1sc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: XPMBAHMYJGOLRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 336.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.93, QED 0.71
Compound (SMILES): FC(F)(F)Oc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: SWMJVWOITKPBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: VTZLXMQBXAOBJF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to streptavidin sensor chip-immobilized biotinylated recombinant human NLRP3 NACHT domain extracted from Sf9 insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 403.46, ALogP 5.04, HBA 3, HBD 1, PSA 58.22, QED 0.49
Compound (SMILES): CC(C)(CCNS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: UXYXNUCYGINIPX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.52, ALogP 1.58, HBA 8, HBD 2, PSA 141.91, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: UEQLNMFCUDTABD-GMJGJGMMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of 5-carboxyfluorescein GpYLPQTV-NH2 probe from C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) SH2 domain extracted from Escherichia coli BL21 (DE3) assessed as inhibition of dimerization preincubated for 30 mins followed by probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 856.87, ALogP -2.49, HBA 12, HBD 11, PSA 359.21, QED 0.05
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@H]4CCCOC4)c3)nc2c1
InChIKey: MRPGRZWGDIQVPS-INIZCTEOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 479.3
Compound (SMILES): NC(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
InChIKey: UVGVVABOPBNNLJ-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp method
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.03, ALogP 2.78, HBA 9, HBD 4, PSA 163.06, QED 0.42
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c3c(c4ccccc42)CN(C(=O)NCc2ccc(C(=O)NO)cc2)CC3)cc1
InChIKey: HTZVXBNETZUEFO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 539.68, ALogP 4.92, HBA 5, HBD 3, PSA 89.84, QED 0.21
Compound (SMILES): Cc1nc2oc3c(NC4CC(F)(F)C4)ncnc3c2c(C)c1Cl.Cl
InChIKey: VIXVWWWRMBHSEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.75, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NCc2cccc(C(=O)NO)c2)cc1
InChIKey: NAUHIBGKLGCRKN-YVLHZVERSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 277.1 nM (pChEMBL 6.559999942779541)
Descriptors: MW 408.41, ALogP 0.66, HBA 5, HBD 4, PSA 127.84, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1C3=CCC(=O)N(C)[C@@]3(C)CC[C@H]21
InChIKey: WTEZRLDLGQMXRU-CKLLNBRHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 422.61, ALogP 4.93, HBA 3, HBD 0, PSA 32.78, QED 0.5
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1-c1cn[nH]c1)NC(=O)C2=C(C)C
InChIKey: CASVHGVXYJLWHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.48, ALogP 3.63, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: TUOBKNKUSLWHLI-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 456.55, ALogP 3.53, HBA 7, HBD 2, PSA 104.68, QED 0.48
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc[nH]n3)cc1-2)C(N)=O
InChIKey: BYEHTAOEESBHDK-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 2667.5 nM (pChEMBL 5.570000171661377)
Descriptors: MW 335.36, ALogP 2.89, HBA 4, HBD 2, PSA 90.23, QED 0.77
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: DSHIIWNVQBDQQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate measured for 30 mins by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.63, ALogP 8.73, HBA 4, HBD 0, PSA 35.64, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: FWDMSCCFXWXHBN-DVSHOQRISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 4940.49
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: LFXCGLFTXRJJLT-RUCARUNLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.94, ALogP 4.26, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-n3nccn3)c2)c1
InChIKey: KYRKCIQITPJUGV-NRFANRHFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.58, ALogP 4.85, HBA 6, HBD 0, PSA 63.91, QED 0.44
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: BRIROWJQDBMDJG-YBEGLDIGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.39, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1cccc(-c2nccs2)c1.Cl.Cl
InChIKey: PZGKIUHPHDYRMC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.49, ALogP 3.78, HBA 5, HBD 1, PSA 51.38, QED 0.67
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccncc2c1
InChIKey: KSRPGIYEJZLMKH-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(F)cc4)nc(=O)c3C2)c1
InChIKey: BQHRFHUEHRHTBI-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as proteolytic activity by measuring alpha-casein hydrolysis measured after 2 hrs incubation by fluorescence assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 389.43, ALogP 2.95, HBA 5, HBD 2, PSA 84.81, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCNC23CC4CC(C)(CC(C)(C4)C2)C3)C1.Cl.Cl
InChIKey: AQNWHIUBXMWSBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 409.59, ALogP 5.11, HBA 3, HBD 1, PSA 20.2, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: MPYGCLRTPKCBJX-FSEITFBQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 831.04, ALogP 5.35, HBA 10, HBD 6, PSA 201.28, QED 0.02
Compound (SMILES): COC(=O)[C@@H](N)Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WOUOSQWKDPDPTC-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 475.63, ALogP 5.21, HBA 6, HBD 2, PSA 86.47, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-SCOHQHNHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex membrane Histamine H3 receptor assessed as inhibition constant incubated for 30 mins by scintillation counter
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCCN(CCC)c1c(Cc2ccccc2)c(C)nc2ncnn12
InChIKey: GQUHRRHWUDHXPV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.44, ALogP 3.65, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: UKENSVOZSPDNJS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.35, ALogP 3.42, HBA 5, HBD 2, PSA 106.49, QED 0.52
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: SHTJRWVZYZGWEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 28320 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.4, ALogP 3.13, HBA 6, HBD 4, PSA 107.62, QED 0.38
Compound (SMILES): O=C(CCC(=O)N1CCNCC1)C(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: IWVXRMNLZOPZCL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 575.9, ALogP 6.32, HBA 4, HBD 1, PSA 66.48, QED 0.3
Compound (SMILES): Cc1nc2sc3c(N4CC5CC5C4)nncc3c2c(C)c1Cl.Cl
InChIKey: BQESAJDAUGCBPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 330.84, ALogP 3.97, HBA 5, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): Cl.O=C(O)CCc1cn([C@H]2CN[C@H](C(=O)O)[C@H]2CC(=O)O)nn1
InChIKey: SGIHPJQTUUMHGF-AEXHUXLESA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-NF608 from rat GluK1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.28, ALogP -1.02, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)c1Cl
InChIKey: QQPVAVCRPBYZDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.31, ALogP 2.34, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): O=C1NN=C(/N=C/c2cccc(Br)c2)C1c1ccc(Cl)nn1
InChIKey: FNPIRGWGKFWZNF-REZTVBANSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 20710 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.62, ALogP 2.54, HBA 5, HBD 1, PSA 79.6, QED 0.82
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FBQUHVRXQCWGQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 90 mins by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.53, ALogP 3.54, HBA 8, HBD 1, PSA 130.58, QED 0.24
Compound (SMILES): COc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: REOGGGRQBBOXAW-DFTQQVSXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1300.03 nM (pChEMBL 5.889999866485596)
Descriptors: MW 331.33, ALogP 0.14, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2)cc1
InChIKey: MSRWNRQECXUNAO-XUZZJYLKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.51, ALogP 2.94, HBA 6, HBD 5, PSA 124.71, QED 0.22
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc4[nH]ccc34)nn2)nc(N)n1
InChIKey: DTHYVAYAPNFJKE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 3.69, HBA 7, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): FC(F)(F)c1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: MDTCYBQIMFNIKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.38, ALogP 6.03, HBA 4, HBD 1, PSA 50.95, QED 0.45
Compound (SMILES): CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4CO)c3)C3CC3)nc2C(N)=O)c1
InChIKey: YOKGFEAEVZNOAR-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 463.52, ALogP 2.81, HBA 9, HBD 3, PSA 143.02, QED 0.34
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Reversible inhibition of human full length CDK1 (1 to 297 residues)/N-terminal GST-fused Cyclin B1 (1 to 433 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OYXJPBDQPIZQQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.42, ALogP 5.44, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DVERHOYWAZDJQM-KHKPSQQCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 5116.87
Compound (SMILES): Cc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
InChIKey: BZXHYPDAQAEAKY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.52, ALogP 5.43, HBA 5, HBD 1, PSA 54.19, QED 0.42
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCCCC5)nc4)cnc23)ccn1
InChIKey: QDAWDOGEVCHNKR-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 356.43, ALogP 4.94, HBA 5, HBD 0, PSA 55.05, QED 0.52
Compound (SMILES): O=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: JJPLMVWWUHMNNR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 343.43, ALogP 2.9, HBA 3, HBD 3, PSA 85.43, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2Cc2ccccc2)cc1
InChIKey: QMWBNAPGTBMABS-XTEPFMGCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 494.6, ALogP 4.48, HBA 4, HBD 4, PSA 97.46, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ABYWRZIZNTYMRV-SYROORKXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 5100.82
Compound (SMILES): Cc1nc2ncnn2c(NCCCCC(=O)O)c1Cc1cccc(N)c1
InChIKey: HLEQXWRJGLVUQM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of ENPP3 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.41, ALogP 2.27, HBA 7, HBD 3, PSA 118.43, QED 0.42
Compound (SMILES): CCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: RMRXXRGSWZMUHN-RRTCUUOVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol at 1000 uM by spectrometric analysis relative to control
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): C[C@H](O)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ODOMUSOUPNPVSC-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.55, ALogP 5.27, HBA 3, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc21
InChIKey: NKMXCQWRLJQJHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 519.07, ALogP 5.38, HBA 5, HBD 1, PSA 61.34, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2c(C3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc12
InChIKey: OADSPXVLXSDLFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.65, ALogP 6.43, HBA 3, HBD 2, PSA 68.96, QED 0.26
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1)N(C)C
InChIKey: YXONDHWNKWLFQQ-NRFANRHFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 92.82 nM (pChEMBL 7.03000020980835)
Descriptors: MW 523.12, ALogP 7.15, HBA 5, HBD 2, PSA 66.49, QED 0.26
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(C)cc4)cn5C)cc3F)c2cc1OC
InChIKey: UTVRIBMVWAZOJP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin)
Measurement: IC50 = 101.1 nM (pChEMBL 7)
Descriptors: MW 563.59, ALogP 6.54, HBA 9, HBD 1, PSA 100.39, QED 0.23
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(=O)(=O)c2ccccc2)n[nH]1
InChIKey: GIZPLWDNZJGODY-RIYZIHGNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Binding affinity to 6his-tagged CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells assessed as inhibition constant measured over 45 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.48, ALogP 3.19, HBA 5, HBD 2, PSA 101.15, QED 0.59
Compound (SMILES): Cc1nc2oc3c(NCC(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: ILZCLTJHJLLXFF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.78, ALogP 4.11, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: RAXUDCKOUJVPHI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.41, ALogP 3.19, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: BJYJIQVRLCSXES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 450.59, ALogP 5.29, HBA 4, HBD 1, PSA 55.29, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: GGUZNEMXDLBTEP-HAKRZLOXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 5047.85
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-INIZCTEOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(O)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: CYZXIGIUUJGEAZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase-IV assessed as reduction in decatenation using kinetoplast DNA as substrate incubated for 20 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 423.53, ALogP 3.94, HBA 5, HBD 1, PSA 58.48, QED 0.62