lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccon3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: VEQQQBIAQBRXCS-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: NZHSYYFRIXGLLY-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 395.51, ALogP 1.78, HBA 6, HBD 4, PSA 103.51, QED 0.53
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cc3cnoc3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: WCIJDSGTZUIZDE-YTJKGUGLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.61, ALogP 5.46, HBA 4, HBD 1, PSA 75.44, QED 0.46
Compound (SMILES): COc1ccc(C(O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1
InChIKey: GVNGLGMOHLFLJG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 505.88, ALogP 3.88, HBA 7, HBD 3, PSA 114.77, QED 0.35
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1
InChIKey: HCHLTTBJHNWMPS-BBRMVZONSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.42, ALogP 3.57, HBA 6, HBD 2, PSA 63.48, QED 0.68
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: PRDFOWYARLTLQV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.48, ALogP 2.08, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): N.N.O=P(O)(O)OC[C@H]1CNC[C@@H]1O
InChIKey: VOGGGYCVFIPAEP-CIFXRNLBSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Binding affinity to wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 assessed as dissociation constant by ITC analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 197.13, ALogP -1.32, HBA 4, HBD 4, PSA 99.02, QED 0.42
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccccn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: GPMGYJFSIMDOOL-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nc(Br)cs5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: OYAXOBPVWFEBLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.59, ALogP 4.68, HBA 12, HBD 2, PSA 117.23, QED 0.23
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCn1cc(cn1)-c1nc(ncc1F)N2
InChIKey: QGOHETSDMMJXBK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 519.63, ALogP 4.53, HBA 8, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: VCOFKRFMSWVAQW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.54, ALogP 3.96, HBA 4, HBD 4, PSA 103.45, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCO)nc2N1C(C)C
InChIKey: FOACMORCBNZEJT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 1.97, HBA 9, HBD 3, PSA 106.09, QED 0.53
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: IRUIVDQBNPACKR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDEdelta (unknown origin) assessed as binding inhibition constant (Kd) incubated for 10 hrs in presence of atorvastatin-FITC probe by fluorescence polarization analysis
Measurement: Kd = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 500.02, ALogP 4.89, HBA 5, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: CITAOPQXSDJRAI-NWYLBGHXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 498.66, ALogP 5.37, HBA 5, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SJFIYCLXFWXYJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: PPGIQAXDTVJAMG-XKCSPQBFSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(F)nc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: OBLAITSPXLVBNC-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of DNMT3B (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.57, ALogP 3.62, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WPRRWRTYBCTLEH-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 498.97, ALogP 3.47, HBA 10, HBD 1, PSA 105, QED 0.44
Compound (SMILES): N[C@H](CNC(=O)NCc1ccccc1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: HAFXSFRSTWSHLW-KRWDZBQOSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 643.26, ALogP 4.76, HBA 4, HBD 4, PSA 96.61, QED 0.27
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: KNDPLYQCLBUGGT-GSUBSUOCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based analysis
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1150.46
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: YZCDXFTYZODIPW-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 359.38, ALogP 3.25, HBA 6, HBD 1, PSA 73.34, QED 0.77
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: XJRJBJLGXHRBHY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant GST-tagged human HDAC6 extracted from Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.53, ALogP 4.5, HBA 5, HBD 3, PSA 83.48, QED 0.26
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4cnn[nH]4)ccn23)n1
InChIKey: LUMTXRKTKYKINK-BBRMVZONSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 378.42, ALogP 2.29, HBA 7, HBD 3, PSA 95.82, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1N1CCN(C)CC1
InChIKey: QZICPHAJSKRRGR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 8282 nM (pChEMBL 5.079999923706055)
Descriptors: MW 519.61, ALogP 3.57, HBA 7, HBD 2, PSA 94.87, QED 0.31
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: GVSBKVKVHWARPI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.5, ALogP 4.85, HBA 8, HBD 1, PSA 112.72, QED 0.4
Compound (SMILES): Cn1cncc1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: UYPRIXVJTXCLQJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 325.32, ALogP 3.28, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Nc1cc(-c2ccc3c(c2)CC(=O)N(c2ccccc2)CC3)ccn1
InChIKey: GPXQQRVBMWXGOC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal-His6-tagged_ZB_TEV fused ROCK2 catalytic domain (19 to 417 residues) (unknown origin) expressed in insect High Five cells assessed as inhibition constant in presence of ATP at >> Km concentration
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.4, ALogP 3.46, HBA 3, HBD 1, PSA 59.22, QED 0.78
Compound (SMILES): COC(=O)CCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: YJJKXMWHMGDOHV-XYWHTSSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.56, ALogP 5.77, HBA 6, HBD 3, PSA 114.99, QED 0.24
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCOC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: DIFQMTXXBDACGK-RMKNXTFCSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.89, ALogP 4.9, HBA 3, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: OIPOSDCNLHDNCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 449.49, ALogP 2.84, HBA 7, HBD 2, PSA 129.2, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: CVHOAQQGWYCMFU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 404.37, ALogP 3.8, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): Cn1cncc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: OFAOKGFPYUBEJC-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(CC3CC3)C2=O)cc1
InChIKey: HTNBHIGUQNJUBJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 348.4, ALogP 3.3, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N(C)CCN(C)C)cc(F)c3OCCCO)nc2N1C1CCCC1
InChIKey: YGKGGTAKOFEWFZ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 5866 nM (pChEMBL 5.230000019073486)
Descriptors: MW 543.69, ALogP 3.62, HBA 9, HBD 2, PSA 97.3, QED 0.39
Compound (SMILES): C=CC(=O)N1CCc2c(nc(C)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: UMLIFSVONCOHLY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 429.91, ALogP 2, HBA 8, HBD 1, PSA 96.37, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCC2(CCCC(=O)N2Cc2ccccc2)CC1
InChIKey: JFJXCACXSCLUAC-BUHFOSPRSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4S in human PBMC cells assessed as inhibition of calcium ionophore A23187 stimulated LTC4 release preincubated for 15 mins followed by calcium ionophore stimulation and measured after 2 hrs by FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.51, ALogP 4.27, HBA 2, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCn1cc(cn1)-c1nc(ncc1F)N2
InChIKey: GAGVLABBMCXUKL-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 549.65, ALogP 4.16, HBA 9, HBD 2, PSA 106.43, QED 0.5
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1F
InChIKey: OZIRRAGBXUNSKX-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 by automatic patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 502.9, ALogP 3.49, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CC(=O)N3)n1
InChIKey: YPHOHKHSLDZXCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.41, ALogP 2.19, HBA 5, HBD 2, PSA 91.92, QED 0.48
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: QEHFUYUUDIFIFV-AREMUKBSSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 623.8, ALogP 4.98, HBA 10, HBD 3, PSA 132.39, QED 0.31
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3scc(C)c3n2)n1
InChIKey: BBZQFYHHWGCYQK-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.48, ALogP 3.79, HBA 7, HBD 1, PSA 73.34, QED 0.75
Compound (SMILES): COc1cccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: UISXPDDNFOZHMW-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.55, ALogP 3.75, HBA 7, HBD 3, PSA 82.54, QED 0.67
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OCC2CCCCO2)n1
InChIKey: CCAOLTJOLDULMU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.49, ALogP 5.03, HBA 4, HBD 1, PSA 51.58, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)Oc2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: YEFSPEAKVJZDSD-NBVRZTHBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP-3 (unknown origin) using fluorogenic-McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate
Measurement: IC50 = 36450 nM (pChEMBL 4.440000057220459)
Descriptors: MW 748.72, ALogP 8.05, HBA 13, HBD 1, PSA 170.99, QED 0.02
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: GBVSZTWYAOJVQB-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 526.4, ALogP 5.95, HBA 4, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1cccc(Cl)c1F
InChIKey: JCVQDWQXBVUENR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ccc(F)cc1F
InChIKey: XJQMZQFICFWCNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.64, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): COc1ccc(CN[C@@H]2COC[C@H]2O)cc1Cn1c2ccccc2c2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIKey: JFJHJCXHRWVJKM-CQOQZXRMSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.66, ALogP 2.89, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@]2(O)CC[C@@H](C(=O)[O-])O[C@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C.[Na+]
InChIKey: ICUBMSJENMZZNS-ICXSPSPJSA-M
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Binding affinity to recombinant human E-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 834.82, ALogP 0.66, HBA 18, HBD 5, PSA 269.57, QED 0.12
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1ccc(Br)s1
InChIKey: HUCASFPBXHFTGC-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.12, ALogP 5.73, HBA 2, HBD 0, PSA 17.07, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: SBEMQHBXSZCJIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 2056 nM (pChEMBL 5.690000057220459)
Descriptors: MW 487.46, ALogP 3.85, HBA 6, HBD 2, PSA 119.97, QED 0.44
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(NCCC3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ncc12
InChIKey: OYRBGYNPZOBZKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin))
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 635.74, ALogP 5.54, HBA 8, HBD 2, PSA 125.87, QED 0.23
Compound (SMILES): CCCC(=O)O[C@H]1[C@H]2[C@H](CCN3CCC[C@@H]23)CC(C)(C)[C@H]1OC(=O)CCC
InChIKey: DMCFVRJPTDZVOB-ZALSBGIRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-pentazocine from human Sigma 2 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.54, ALogP 3.94, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3cccnc3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: PGOTYSBDAJDYAV-VWLOTQADSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: HMITULLJXVWHQB-FQEVSTJZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 410.52, ALogP 2.2, HBA 6, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): CCCCNc1nc(N)nc2c3ccccc3n(Cc3ccc(CNC4CCC4)cc3OC)c12
InChIKey: VQGYCVLMGAGMKS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 458.61, ALogP 5.08, HBA 7, HBD 3, PSA 90.02, QED 0.29
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: ZOCDBXQJMLEJPH-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 565.62, ALogP 5.24, HBA 7, HBD 2, PSA 105.68, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3sc(-c4c[nH]nc4C(C)C)nc3c2)cc1C#Cc1cnc2cccnn12
InChIKey: VWAKMSUPUVTTJX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 517.62, ALogP 5.81, HBA 7, HBD 2, PSA 100.86, QED 0.29
Compound (SMILES): CCCC(=O)O[C@@H]1C2=CCN3CCC[C@@H]3[C@H]2CCC1(C)C
InChIKey: CTAJGUXNUNXWKZ-YSVLISHTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-pentazocine from human Sigma 2 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.44, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C(NC1(c2cnccn2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: MSUHTHREMKQHQA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1/GluN2B expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 433.37, ALogP 3.13, HBA 6, HBD 1, PSA 89.89, QED 0.58
Compound (SMILES): Nc1nc2cc(-c3cccc(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3F)ccn2n1
InChIKey: WCZYJWNVPLJLFK-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of N-terminal His-GST-tagged human RIPK1 (1 to 324 residues) extracted from baculovirus Sf9 cells incubated for 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.88, ALogP 3.62, HBA 6, HBD 3, PSA 105.54, QED 0.43
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1ncnc(n1)N2
InChIKey: ZESSORNRIKZVLM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 286.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 576.67, ALogP 4.74, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): C[C@@]12CCC(CCO)C[C@H]1CCc1ccccc12
InChIKey: KAGPCNFTLUGFKN-RJPUVWTNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 244.38, ALogP 3.69, HBA 1, HBD 1, PSA 20.23, QED 0.84
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(Br)cc12
InChIKey: HYLLRWYSVBPPPH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.29, ALogP 2.76, HBA 3, HBD 4, PSA 94.22, QED 0.33
Compound (SMILES): CN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: HCZCYNXXJISHBT-VXGBXAGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.38, ALogP 2.97, HBA 7, HBD 2, PSA 78.58, QED 0.65
Compound (SMILES): Cc1ncn(CC(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1-c1ccccc1
InChIKey: FEFUPMUMURYKBP-POURPWNDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 514.67, ALogP 5.06, HBA 5, HBD 1, PSA 76.46, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3nc4c(c(N)c3c2)CCCC4)c(OC)n1
InChIKey: DSAHQENJONYLLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2475 nM (pChEMBL 5.610000133514404)
Descriptors: MW 336.4, ALogP 3.17, HBA 6, HBD 1, PSA 83.15, QED 0.79
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: HXTXEHLKWUPYGX-UHFFFAOYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of human recombinant IRAP using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.42, ALogP 3.14, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-NNUKFRKNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3cccc(Cl)c3)ncc21
InChIKey: ZMAGDIDMHUHERK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.82, ALogP 4.79, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Fc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: HHWTZFAVAAXYQX-AAEUAGOBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.33, ALogP 2.26, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2cccc(NC(=O)/C=C\CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1
InChIKey: GJFCSAPFHAXMSF-POHAHGRESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): Cc1cc(CN2CCN(c3ccccc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SOXQNNMTFVCOCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-fused human PPAR-delta transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 259.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.46, ALogP 3.99, HBA 3, HBD 1, PSA 70.08, QED 0.82
Compound (SMILES): COc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: TVOGAVWSMVGWGF-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 338.31, ALogP 4.69, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(CC(C)c3ccc(C(C)(C)C)cc3)nc2c1
InChIKey: KPUJSKSWOBOOSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.49, ALogP 4.58, HBA 4, HBD 1, PSA 64.21, QED 0.7
Compound (SMILES): O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc2[nH]ccc2c1
InChIKey: OGJCEYWAFWDOOV-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.2, ALogP 5.13, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: JRQWMKZDHRRXBH-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to CM5 chip-immobilized NLRP3 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 398.48, ALogP 6.23, HBA 2, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): O=C(NC[C@@H](O)CN1CCc2cc(OCc3ncccn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: SIBCTMDOBPOBCG-HSZRJFAPSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.59, ALogP 2.56, HBA 8, HBD 3, PSA 112.5, QED 0.4
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: GFGQHCBSGMMJNF-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2cc(OCc3ccccc3)ccc2c1=O
InChIKey: RCDAJHPCKSOXIC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 496.61, ALogP 5.4, HBA 5, HBD 1, PSA 71.78, QED 0.34
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: RRUTWBMGXWOUIU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 481.51, ALogP 3.82, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): COC(=O)CCCOc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: HAZRLTSZDXUBTJ-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.5, ALogP 5.57, HBA 6, HBD 2, PSA 95.12, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C1CCCC1
InChIKey: LMIPTFOXQUSVDF-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.13, ALogP 3.89, HBA 9, HBD 2, PSA 97.3, QED 0.44
Compound (SMILES): Cc1cc(=O)n(C(C)C)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: BYQMEZCTYBJDIG-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.52, ALogP 3.32, HBA 7, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c2c1OCC2
InChIKey: FSYNULSLZHGKCA-AZUAARDMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-Methylspiperone from human D2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.51, ALogP 6.08, HBA 2, HBD 1, PSA 29.46, QED 0.5
Compound (SMILES): Oc1cc(CCc2ccccc2)nc(OCC2CCCCO2)c1
InChIKey: JKNDQFDCAKUNAP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.4, ALogP 3.52, HBA 4, HBD 1, PSA 51.58, QED 0.89
Compound (SMILES): COc1nccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)n1
InChIKey: OZVZHUJHZZQELG-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.5, ALogP 2.2, HBA 9, HBD 4, PSA 117.11, QED 0.58
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2sccc12
InChIKey: OJASFSDWNBWIRU-GQCTYLIASA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 205.24, ALogP 3.15, HBA 3, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: BURNLPGIBYAVDK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 150.4 nM (pChEMBL 6.820000171661377)
Descriptors: MW 593.68, ALogP 5.48, HBA 8, HBD 2, PSA 97.84, QED 0.41
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(Br)cc3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: ZBPOHFMDQNQRRG-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 464.37, ALogP 3.96, HBA 5, HBD 2, PSA 84.81, QED 0.6
Compound (SMILES): CC(C)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: UDCOSXQLRYRZIG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length His-tagged PTP1B (unknown origin) by mobility shift assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 382.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.83
Compound (SMILES): O=C1OCCN1c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: LQEZRSMYNRIYIH-JRFCFUNGSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.62, ALogP 4.97, HBA 6, HBD 1, PSA 83.58, QED 0.38
Compound (SMILES): CC[C@@H](Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)C)co1
InChIKey: JSZQMZJVSCVDMA-CYBMUJFWSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human Th17 cells assessed as inhibition of CCL20-induced chemotactic migration preincubated for 30 mins followed by CCL20 addition measured after 1 hr by CyQUANT dye based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 426.47, ALogP 3.11, HBA 8, HBD 3, PSA 124.77, QED 0.47
Compound (SMILES): C[C@@H](Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-CQSZACIVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): C=CC(=O)N1CC2(CCC(C(=O)N3CC[C@@H](Nc4ncc(Cl)c(OC)n4)C3)CC2)C1
InChIKey: QIKXPSNGPLRMMU-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 756.1 nM (pChEMBL 6.119999885559082)
Descriptors: MW 433.94, ALogP 2.36, HBA 6, HBD 1, PSA 87.66, QED 0.72
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: CWTMMUFHSJTMAM-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 331.42, ALogP 2.38, HBA 3, HBD 4, PSA 94.22, QED 0.34