lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)N[C@H](Cc2ccc(O)c(O)c2)C(=O)O)c2cc(-c3ccc(O)c(O)c3)oc12
InChIKey: YMZVXZMLBDMWGA-QKYXPGDISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 505.48, ALogP 3.76, HBA 8, HBD 6, PSA 169.69, QED 0.15
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: ZGRDQSSNSDLZLJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 4.48, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): Nc1ncnn2c(-c3ccnc(N4CCNCC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIKey: SUNZXKAHFMNGTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 445.53, ALogP 2, HBA 10, HBD 2, PSA 111.42, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1
InChIKey: SVUZJWAAXPEMKJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 323.33, ALogP 1.21, HBA 6, HBD 4, PSA 118.3, QED 0.66
Compound (SMILES): Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4cccc5c4OCCO5)ccc3C)ccc2n1
InChIKey: QCJPHAJSFOAECQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 5.13, HBA 5, HBD 2, PSA 89.55, QED 0.45
Compound (SMILES): O=S(=O)(NC1CCCc2c1[nH]c1ccccc21)c1cccnc1
InChIKey: WRULKKZJFCLCPR-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 2.92, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): c1ccc2c(OC[C@H]3CCCN3c3ccnc4ncnn34)cccc2c1
InChIKey: BCTCNJXSYRAZDU-MRXNPFEDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 345.41, ALogP 3.33, HBA 6, HBD 0, PSA 55.55, QED 0.57
Compound (SMILES): NCC1OB(O)c2c3c(cc(Br)c21)OCCO3.O=C(O)C(F)(F)F
InChIKey: XBCBRVSYTSBUFO-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 299.92
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2C(=O)NS(C)(=O)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: LYSPWZVUEIQSNG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.52, ALogP 1.73, HBA 11, HBD 2, PSA 139.29, QED 0.42
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: ALFCNASMWCLDIL-WSDLNYQXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of carbonic anhydrase-1 in human erythrocyte membranes assessed as reduction in H+ release using CO2 as substrate by bromine thymol blue indicator based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 480.53, ALogP 4.69, HBA 10, HBD 2, PSA 135.55, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc4c3CCCC4)c(NC(=O)Nc3ccccc3C)c2)cc1C(=O)O
InChIKey: QPDYRCCMWUATHL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 522.6, ALogP 7.68, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@H]3[C@@H](C(=O)NO)[C@@H]4C=C[C@H]3C4)cc2)c2ccccc2n1
InChIKey: SZTBLRIKKGMVNJ-GCRLEYHISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFalpha peptide Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 479.56, ALogP 3.1, HBA 6, HBD 3, PSA 117.62, QED 0.27
Compound (SMILES): COc1cccc(Nc2cc(-c3ccccc3OC)nc3c2C(=O)NCC3)c1
InChIKey: URGCELHUVSSQEF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.43, ALogP 3.8, HBA 5, HBD 2, PSA 72.48, QED 0.71
Compound (SMILES): [O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc(-n4ccnc4)ncn3)O1)C2
InChIKey: NOQNGSRYXXBJGH-YPTUBRHUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in Ca2+ flux by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.38, ALogP 0.94, HBA 8, HBD 1, PSA 100.28, QED 0.64
Compound (SMILES): COc1cccc(NCC(=O)N/N=C2\CCCc3cnccc32)c1
InChIKey: NKZKSFKCRMCQQH-HEHNFIMWSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.38, ALogP 2.36, HBA 5, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2COc2ccc([C@H]3CC[C@H](N)CC3)cc2)cc2sccc21
InChIKey: WZCZPTMDQMQDAD-XGAFWQRZSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.62, ALogP 6.06, HBA 5, HBD 2, PSA 69.28, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: RNGQKJDAFVWPGS-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 286.36, ALogP 3.5, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: HCXPMZKLLCLZQX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 462.33, ALogP 4.47, HBA 5, HBD 1, PSA 88.43, QED 0.62
Compound (SMILES): CCCCCc1cccc(OC2CN(c3nc4ccc(C(C)NC(C)=O)cc4o3)C2)c1
InChIKey: HIDSUWDCKXDXGS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 421.54, ALogP 5.03, HBA 5, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C1CCC[N+]1(C)CC2.[I-]
InChIKey: MHQFIPMPNASAIS-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N)CC3)c2c1
InChIKey: FFGMTZHNGLRJOZ-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full length GST tagged IRAK4 expressed in baculovirus infected Sf9 cells using RP7030 peptide as substrate after 30 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 267.34, ALogP 2.18, HBA 5, HBD 2, PSA 87.62, QED 0.87
Compound (SMILES): CC(=O)N1CCC(Oc2ccc3oc(-c4cc5cccn5cn4)c/c(=N\O)c3c2)CC1
InChIKey: ZSPNRUJCFZDUPV-LKUDQCMESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.45, ALogP 3.43, HBA 7, HBD 1, PSA 92.57, QED 0.41
Compound (SMILES): O=C(Nc1cc2cc(-c3c(Cl)cccc3Cl)ccc2cn1)C1CC1
InChIKey: CVRVCFVDHZISJV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.24, ALogP 5.56, HBA 2, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc4cccnc34)cc12
InChIKey: LMLAFFRQUJEYQC-NDEPHWFRSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 6.29, HBA 5, HBD 3, PSA 86.72, QED 0.27
Compound (SMILES): Fc1ccc(C(NC2CC3CCC(C2)N3CCN2CCCCC2)c2ccc(F)cc2)cc1
InChIKey: LGQAQZBVOZRDFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 439.59, ALogP 5.13, HBA 3, HBD 1, PSA 18.51, QED 0.65
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccc(O)cc3)nc12
InChIKey: KXUTUXRBHLNIBK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 320.31, ALogP 1.55, HBA 6, HBD 2, PSA 92.39, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1)C(=O)O
InChIKey: IVEOSHRMCGQQLS-XADMHWKFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1128.36
Compound (SMILES): COc1ccc(N2CCN(NC(=S)SCC(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: AGBBPFYVZGIFQD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte carbonic anhydrase-1
Measurement: IC50 = 0.624 nM (pChEMBL 9.210000038146973)
Descriptors: MW 474.61, ALogP 2.38, HBA 8, HBD 2, PSA 75.3, QED 0.59
Compound (SMILES): O=C(/C=C/c1cnccc1-c1ccc2[nH]cnc2c1)Nc1ccc(CN2CCOCC2)cc1
InChIKey: GHUGJYUFZCOUPW-XBXARRHUSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.52, ALogP 4.11, HBA 5, HBD 2, PSA 83.14, QED 0.44
Compound (SMILES): CC1(C)Oc2cc(C#Cc3ccc(C(F)(F)F)cc3Cl)ccc2-c2nc(-c3c(F)cncc3Cl)[nH]c21
InChIKey: GJYUIIHOONUFPQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 73.89 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.32, ALogP 7.63, HBA 3, HBD 1, PSA 50.8, QED 0.2
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)OC)c2)cc1
InChIKey: JNNMLRCMQDVRGN-YWNVXTCZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 616.71, ALogP 5.31, HBA 10, HBD 0, PSA 131.5, QED 0.16
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccccc3NC(=O)CCCCCCC(=O)NO)nc2n1C1CCCC1
InChIKey: DSTYYXCIANXBMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 535.65, ALogP 4.78, HBA 8, HBD 4, PSA 141.48, QED 0.15
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ncccc5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: WGHVRAUEHLFQNT-HPYLJCMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 511.57, ALogP 4.7, HBA 6, HBD 2, PSA 95.78, QED 0.45
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(B(O)O)cc2)c1
InChIKey: YDRUKHFGOZJRHC-SNAWJCMRSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site in presence of ANS by spectrofluorometer
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 268.08
Compound (SMILES): CN1C(Nc2nc3ccc(Cl)nc3s2)=NCC12CN1CCC2CC1
InChIKey: KJBHTEPFYURRRS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 362.89, ALogP 2.52, HBA 7, HBD 1, PSA 56.65, QED 0.79
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3C#N)CC2)nc2ccsc12
InChIKey: YMMBLYPKHCSZPV-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.66, ALogP 6.59, HBA 8, HBD 1, PSA 97.86, QED 0.27
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: YINCFBMMUIYUAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 392.51, ALogP 3.66, HBA 5, HBD 1, PSA 79.7, QED 0.73
Compound (SMILES): Cc1ccc2nc(-c3cccs3)c(NCCCc3ccccc3)n2c1
InChIKey: XDASSXLOVGJBNU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.49, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.47
Compound (SMILES): COc1ccc2c(c1)[C@@H]1O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@@]13NC(=O)C[C@H]3O2
InChIKey: UYGLQZWDDCRUJP-QNHDIUOPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 623.5, ALogP 5.77, HBA 5, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): Cc1ccc(O)c(/N=C/c2coc3ccc(C)cc3c2=O)c1
InChIKey: CLUOPDHGXYKWPQ-DJKKODMXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 293.32, ALogP 3.87, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: OUNKXHZNGYZMNG-IZBQCXFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 882.8, ALogP 3.33, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): COc1cc(C[C@@H]2C[C@H]2C(=O)O)c(Br)c(Br)c1OC
InChIKey: YKKJXISLEKOFOH-HTRCEHHLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 394.06, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4c(F)cccc4Cl)CC3)cccc2n1
InChIKey: GVQJVYUGHWPIPT-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 415.9, ALogP 3.88, HBA 6, HBD 2, PSA 90.29, QED 0.66
Compound (SMILES): COc1cc(-c2cc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)nn2-c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: GNORNMPAKCRTJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 53080 nM (pChEMBL 4.28000020980835)
Descriptors: MW 621.62, ALogP 3.55, HBA 12, HBD 1, PSA 171.41, QED 0.13
Compound (SMILES): C[C@H]1Sc2ccc(C(=O)NO)cc2NC1=O
InChIKey: GIAXUWZVCYGXKO-RXMQYKEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 238.27, ALogP 1.24, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): CCc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: XDJHQZDENHWXGK-MHZLTWQESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 601.59, ALogP 5.03, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: LCKMWFBVBATZPO-RBUKOAKNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 312.5, ALogP 6.38, HBA 1, HBD 0, PSA 9.23, QED 0.59
Compound (SMILES): CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CCCC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
InChIKey: PLMVDZBEQUQDAZ-XVRWHRFDSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 546.66, ALogP 2.52, HBA 9, HBD 3, PSA 142.89, QED 0.36
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C#N)c(=O)oc3c2)cc1
InChIKey: VITCGUPEINDHQO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 383.43, ALogP 3.69, HBA 6, HBD 0, PSA 97.37, QED 0.49
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3)ccc2c1COC2=O
InChIKey: HXZFVRVFLVJAIU-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.53, ALogP 1.79, HBA 8, HBD 1, PSA 87.9, QED 0.73
Compound (SMILES): O=C1NCc2ccc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)cc21
InChIKey: SYVXSGRWCIEZOC-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 483.52, ALogP 4.8, HBA 5, HBD 2, PSA 88.16, QED 0.43
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c2ncccc2c1.Cl.Cl
InChIKey: AIAIBZRYJIAVMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.7, ALogP 4.78, HBA 5, HBD 1, PSA 71.53, QED 0.42
Compound (SMILES): O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: SVJHNFDWKDAVEM-UCQKPKSFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 516.97, ALogP 6.34, HBA 7, HBD 0, PSA 98.34, QED 0.17
Compound (SMILES): CN(C/C=C/c1ccc(C(F)F)cc1)Cc1coc2ccccc12.Cl
InChIKey: BBZYNCXTQXUDRH-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 327.37, ALogP 5.52, HBA 2, HBD 0, PSA 16.38, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2cc([C@H]3CCCN3c3cc(F)cc(F)c3)c3oc(N4CCOCC4)cc(=O)c3c2)CC1
InChIKey: GWXAOSVNHTUVQJ-RUZDIDTESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as decrease in AKT phosphorylation at Ser473 measured after 2 hrs
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 538.6, ALogP 3.64, HBA 7, HBD 0, PSA 69.47, QED 0.5
Compound (SMILES): CCCCCCCCCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: UKYHLLGYGAUXBA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM105 using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by HPLC analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.47, ALogP 4.09, HBA 4, HBD 0, PSA 68.28, QED 0.47
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccco2)on1
InChIKey: XYGDORZQPGGGPL-ZMOGYAJESA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 408.72, ALogP 4.78, HBA 7, HBD 1, PSA 104.42, QED 0.37
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccc(C(F)(F)F)cc3)Cc3ccc(C(F)(F)F)cc3)Cc3ccc(C(F)(F)F)cc3)Cc3ccc(C(F)(F)F)cc3)Cc3ccc(C(F)(F)F)cc3)Cc3ccc(C(F)(F)F)cc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: KHIMHWBYKXMBSF-KQQNWIRTSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 2586.84
Compound (SMILES): Cc1cc(NS(C)(=O)=O)cc2c1C(c1ccc(F)cc1)=NC(C)(C)O2
InChIKey: XAJFOFMNPJDDPT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in Sprague-Dawley rat kidney cytosolic fraction measured after overnight incubation by liquid scintillation counting method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 362.43, ALogP 3.47, HBA 4, HBD 1, PSA 67.76, QED 0.91
Compound (SMILES): CCOc1cc2nc(N3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: SUIIPMHKAIVHFW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.51, ALogP 2.38, HBA 8, HBD 1, PSA 71.98, QED 0.79
Compound (SMILES): Fc1ccc2c(Cc3c[nH]c4cc(F)ccc34)c[nH]c2c1
InChIKey: IBGKQBDEKQHWGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.29, ALogP 4.52, HBA 0, HBD 2, PSA 31.58, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: DBSHXBSQLAKRKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 384.48, ALogP 2.76, HBA 7, HBD 1, PSA 78.79, QED 0.53
Compound (SMILES): CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CCC(=O)CC3=CC[C@]12O
InChIKey: VWQANMZHGAIBQQ-UGMNXZDISA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 488.62, ALogP 3.19, HBA 7, HBD 3, PSA 121.13, QED 0.32
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: PJHIACOTCUHJGN-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 720.29, ALogP 4.8, HBA 5, HBD 4, PSA 136.71, QED 0.19
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccn3)nc3ccccc23)cc1OC
InChIKey: BZRLWWMWBRGZLP-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): CCCCCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: MZSFHSYZSXEPLW-RTBURBONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 301.47, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2cccc(C(=O)O)c2)cc1.Cl.Cl
InChIKey: SAZJABQMHKUCBO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 446.55, ALogP 5.08, HBA 5, HBD 2, PSA 102.51, QED 0.47
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NC(=[Se])Nc1cc(S(N)(=O)=O)ccc1O
InChIKey: VKVIPXZZXYAXOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 456.34
Compound (SMILES): O=C(Nc1ccccc1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIKey: UUXYDFLCAFPDHQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha expressed in baculovirus-infected insect cells assessed as reduction in pBR322 supercoiled DNA relaxation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 415.47, ALogP 4.32, HBA 6, HBD 2, PSA 76.26, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1Cl.[Na+]
InChIKey: BTHVCJZXRZGZOV-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 442.88, ALogP 4, HBA 6, HBD 3, PSA 126.56, QED 0.32
Compound (SMILES): CC1(C)OB(c2ccccc2NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)OC1(C)C
InChIKey: CAUSMDRUAXICDC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.28
Compound (SMILES): CCOC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: OOSBWZXAAYRHKV-LKBAOSOTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.55, ALogP 6.23, HBA 3, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): CSc1sc(C#N)c2c1-c1sncc1CC2
InChIKey: UXLMSZCUDFXGFP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 264.4, ALogP 3.56, HBA 5, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): CCCn1c(-c2cccc(C(N)=O)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: PDAHYEWLXYXHNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.44, ALogP 2.95, HBA 5, HBD 2, PSA 106.66, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2
InChIKey: AZZPTDYIOUQIPN-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.38, ALogP 4.38, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OFVLBAGOQYAEAS-XCVCLJGOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 768.6 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.35, ALogP 3, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(N)=O
InChIKey: FZGYWMZAOLFMOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.34, ALogP 3.37, HBA 3, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(N4CCOCC4)cc3c21
InChIKey: BJZKHZYMZMHJEM-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.42, ALogP 3.56, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C(C)C)cc4)nn3c2)cc1
InChIKey: AUGDZUDMRWARAQ-DEOSSOPVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Competitive displacement of [3H]-TAK-875 from full length human recombinant GPR40 expressed in HEK293 cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 453.54, ALogP 5.68, HBA 5, HBD 1, PSA 76.72, QED 0.35
Compound (SMILES): O=C(CNc1cccc(C(=O)NCc2ccccc2)c1)N/N=C1\CCCc2cnccc21
InChIKey: JOJIACUBCDTHHJ-BYNJWEBRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.51, ALogP 3.28, HBA 5, HBD 3, PSA 95.48, QED 0.5
Compound (SMILES): COc1ccc(NCc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: SDUVNAYDFAOYGC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 281.32, ALogP 2.49, HBA 5, HBD 2, PSA 75.72, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)O
InChIKey: GYHXZPONCBHETG-OGKRBCGNSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1597.85
Compound (SMILES): C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(F)ccc4F)CC3)cc2)[C@H]1CC(=O)O
InChIKey: FAQMEFYIRZKBAG-XOBRGWDASA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 497.46, ALogP 5.23, HBA 5, HBD 1, PSA 65.37, QED 0.55
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(N)=O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GNTQFXMOUJXIJM-JVRMVBBZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 499.74, ALogP 6.07, HBA 4, HBD 1, PSA 86.46, QED 0.48
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2scnc21
InChIKey: LQTLHIQCZPLIEZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.32, ALogP 2.89, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1n[nH]c2ncc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(Cl)ccc3O)cc12
InChIKey: OCAAZMTTXWHARF-QHCPKHFHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human FGFR2 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 471.95, ALogP 5.5, HBA 6, HBD 4, PSA 106.95, QED 0.26
Compound (SMILES): CCc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: XMCQZKVWHICLBN-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 269.68, ALogP 2.29, HBA 4, HBD 1, PSA 72.44, QED 0.92
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nc5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: QODZCSPDZVDCSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)NO)c2)[nH]c1=O
InChIKey: CDQQWCLOMUMQMM-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD expressed in Pichia pastoris using ACMS as substrate by coupled spectrophotometric assay
Measurement: IC50 = 1746 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.44, ALogP 2.78, HBA 7, HBD 3, PSA 118.87, QED 0.27
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1
InChIKey: CHRQYHKDXOIBPC-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 474.5, ALogP 2.13, HBA 7, HBD 2, PSA 112.98, QED 0.41
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2noc(N)c2S(N)(=O)=O)c1
InChIKey: LVLZEDSHLYHHOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP -0.77, HBA 8, HBD 3, PSA 181.6, QED 0.64
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1cccc(C)c1
InChIKey: ZIKNBBFPGJTHCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 390.44, ALogP 2.59, HBA 7, HBD 0, PSA 70.53, QED 0.53
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN1CCCC1
InChIKey: AMUTWSXNULHLCP-CZIZESTLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 13520 nM (pChEMBL 4.869999885559082)
Descriptors: MW 478.68, ALogP 6.94, HBA 4, HBD 1, PSA 50.8, QED 0.21
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)c(Cl)c2)nn1-c1ncnc2sccc12
InChIKey: VZOLHGIHSNGTLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 522.08, ALogP 4.56, HBA 10, HBD 2, PSA 101.02, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc3c(NC(CC4CCC4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: AEOZNSOWXBNICL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.44, ALogP 4.77, HBA 5, HBD 3, PSA 95.34, QED 0.51
Compound (SMILES): Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O
InChIKey: FIKQZQDYGXAUHC-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 454.91, ALogP 7.35, HBA 3, HBD 2, PSA 75.21, QED 0.29
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(C(F)(F)F)cc3)[nH]c(-c3nccs3)c12
InChIKey: FNXJOXSSQRHWTH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.42, ALogP 6.01, HBA 4, HBD 1, PSA 58.89, QED 0.38