lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: DLWIMTTYEPBARF-OAQYLSRUSA-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 > 10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 495.63, ALogP 2.5, HBA 9, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2[nH]ccc2c1
InChIKey: HOVDGQWIMYOYPR-QPJJXVBHSA-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 330.31, ALogP 4.84, HBA 1, HBD 2, PSA 44.89, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: XGMCDWCGZYEFDO-CZIWCDLHSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 470.42, ALogP 5.16, HBA 5, HBD 2, PSA 85.89, QED 0.35
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)cnc3OC)c12
InChIKey: CILZHBZSSZOFDJ-VQTJNVASSA-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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.62, ALogP 3.07, HBA 10, HBD 4, PSA 132.37, QED 0.24
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)c2)CC1
InChIKey: KQOOJNMWANBQHC-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): COc1ccc2c(CCNC(=O)C(CC(C)C)C(=O)NO)c[nH]c2c1
InChIKey: FQWMREYNOLWPEQ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.42, ALogP 2, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OCCCO)nc2N1C1CCCC1
InChIKey: PNNUJBGFPFYBOA-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 = 7905 nM (pChEMBL 5.099999904632568)
Descriptors: MW 541.67, ALogP 3.38, HBA 9, HBD 2, PSA 97.3, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2cc(F)ccc12
InChIKey: CFHZUNZNFNFDOF-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 335.38, ALogP 2.13, HBA 3, HBD 4, PSA 94.22, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(NC3CCN(C)CC3)c3ccn(CCCN4CCCC4)c3n2)cn1
InChIKey: SXDKADYVKMFJRS-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 449.6, ALogP 3.49, HBA 8, HBD 1, PSA 71.34, QED 0.56
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1OCc1c(C)noc1C
InChIKey: UENYFFMKLXCQIQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK-Blue hTLR7 cells assessed as inhibition of CL307 induced NF-kappaB activation preincubated with compound for 1 hrs followed by CL307 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.45, ALogP 2.7, HBA 6, HBD 1, PSA 76.83, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2)cc1C(F)(F)F
InChIKey: RNABDMYFICCYAJ-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 348.32, ALogP 4.39, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIKey: CWBHPKVRCVXXAA-GFCCVEGCSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.39, ALogP 3.02, HBA 7, HBD 2, PSA 78.58, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(CCC(F)c2ccc(F)c(F)c2)cn1
InChIKey: SBROXSSKLGFKBB-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 386.38, ALogP 3.72, HBA 4, HBD 1, PSA 67.77, QED 0.67
Compound (SMILES): O=C(/C=C/C=C/c1ccc(Br)cc1)c1c[nH]c2ccccc12
InChIKey: GUHVHFHWMHZQLM-LZSLGQGWSA-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 = 17760 nM (pChEMBL 4.75)
Descriptors: MW 352.23, ALogP 5.38, HBA 1, HBD 1, PSA 32.86, QED 0.38
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc1)C2
InChIKey: PNFYYRPEJHJYJN-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.52, ALogP 3.25, HBA 7, HBD 1, PSA 58.45, QED 0.7
Compound (SMILES): c1ccc(-c2ccc(-c3n[nH]c4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)cc2)nc1
InChIKey: YWZQKDDGGOWKPO-VSPYUBNUSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 513.65, ALogP 6.07, HBA 5, HBD 1, PSA 66.93, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCCNCc2ccc(cc2)CNCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DAXQOHHRCYUTKR-ZPFJCZETSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to recombinant human MDMX (1 to 137 residues) assessed as dissociation constant incubated for 4 hrs by fluorescence polarization assay
Measurement: Kd = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2287.63
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(O[C@@H]2CCOC2)c2ccccc2n1
InChIKey: LKXRXPLVROOZEE-CYBMUJFWSA-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 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 353.35, ALogP 3.19, HBA 5, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): Cc1ncoc1COc1ccc2c(c1)CN[C@H]([C@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: QEEHGEQTHZWMBR-XZOQPEGZSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.57, ALogP 2.73, HBA 8, HBD 4, PSA 121.54, QED 0.37
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cc(F)cc(F)c3)cc12
InChIKey: PMOVEEJEVVWRGO-DAFODLJHSA-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 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: AOCWASUFMCYJFB-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 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.51
Compound (SMILES): CO[C@@H](C)COc1cc(C(=O)Nc2nc(C)cs2)nc2ccsc12
InChIKey: SIIOLWSJKTVLDI-JTQLQIEISA-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 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.46, ALogP 3.73, HBA 7, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(N5CCOCC5)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: OKMVGMBIEZLIEM-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 = 997 nM (pChEMBL 6)
Descriptors: MW 572.57, ALogP 3.69, HBA 8, HBD 2, PSA 132.44, QED 0.36
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)C(=O)NO)c2c1
InChIKey: HTBJANXQBQXJTQ-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.42, ALogP 2.3, HBA 3, HBD 4, PSA 94.22, QED 0.36
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: LVXAHOOVOWEJHG-OAQYLSRUSA-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 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.63, ALogP 3.66, HBA 8, HBD 2, PSA 99.85, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(N)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: IULKFLICRGKLQC-JOCHJYFZSA-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 509.66, ALogP 3.02, HBA 9, HBD 3, PSA 120.08, QED 0.49
Compound (SMILES): CN1CCC(CNC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: IPXMAXBUEDRPDH-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 551.64, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.44
Compound (SMILES): CCCCCCNC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: HWJYXPDECPRVIP-INIZCTEOSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 637.3, ALogP 5.14, HBA 4, HBD 4, PSA 96.61, QED 0.2
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOCC5)c4n3)cc1)C2
InChIKey: YXYBHRORJSDZTQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.55, ALogP 3.49, HBA 7, HBD 1, PSA 58.45, QED 0.68
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: MIMIJIHOXOFBRL-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 = 1744 nM (pChEMBL 5.760000228881836)
Descriptors: MW 479.5, ALogP 3.6, HBA 7, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)NCc3cn(CCOCCOCCOCCNC(=O)c4ccc(C(=O)[O-])c(-c5c6ccc(=[N+](C)C)cc-6oc6cc(N(C)C)ccc56)c4)nn3)c2O)C(C)(C)C)o1
InChIKey: BWDYGBDQGYPEEH-GGCSAXROSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as kinetic dissociation constant using furimazine as substrate incubated for 90 mins by NanoBRET saturation assay
Measurement: Kd = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1102.24
Compound (SMILES): Cn1nccc1COc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KVOWVZVYTJJULW-KAYWLYCHSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 516.65, ALogP 2.99, HBA 8, HBD 2, PSA 95.75, QED 0.5
Compound (SMILES): O=C(NC[C@@H](O)[C@@H]1Cc2ccc(OCc3cnco3)cc2CN1)c1ccnc(NC2CCC2)c1
InChIKey: OARLLWYZXGSJHA-XZOQPEGZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 463.54, ALogP 2.42, HBA 8, HBD 4, PSA 121.54, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: NMQCYHYFWHUCJE-OAQYLSRUSA-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 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 497.62, ALogP 3.62, HBA 8, HBD 1, PSA 77.07, QED 0.65
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(F)c(F)c1
InChIKey: AQDBIXQGLAUSIM-UHFFFAOYSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.42, ALogP 4.25, HBA 5, HBD 0, PSA 58.56, QED 0.64
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: DAKDKZBRXMHUGO-JOCHJYFZSA-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 > 10100 nM (pChEMBL 4.995999813079834)
Descriptors: MW 509.66, ALogP 2.85, HBA 9, HBD 2, PSA 97.3, QED 0.56
Compound (SMILES): C[C@H]1CCCC[C@@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: VVDOBAZDCALNDT-PRWKNARSSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 386.45, ALogP 2.21, HBA 7, HBD 3, PSA 111.63, QED 0.68
Compound (SMILES): O=C(NO)C(CC1CCCCC1)C(=O)NCCc1c[nH]c2ccc(OCc3ccncc3)cc12
InChIKey: GOTCYBLBMLOZEL-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 464.57, ALogP 3.89, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): CC(C)n1nccc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: SKFNMIIHVYPAQP-SANMLTNESA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.66, ALogP 3.55, HBA 8, HBD 3, PSA 104.54, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: QQSVMEGPKQDBIM-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 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1
InChIKey: YPLTXPUCWWZIEY-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in presence of ATP at Km concentration
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 467.56, ALogP 3.34, HBA 9, HBD 3, PSA 135.36, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(F)c3OC[C@H](C)O)nc2N1C(C)C
InChIKey: AJDGUZJWZJKMPK-LAUBAEHRSA-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 515.63, ALogP 2.84, HBA 9, HBD 2, PSA 97.3, QED 0.55
Compound (SMILES): O=C(NC1CCN(C2CCOC2)CC1)c1ccc2cc1OCCCCCCOc1cncc(c1)-c1nc(ncc1F)N2
InChIKey: LCOKRNKLIZAPQS-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 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 576.67, ALogP 4.74, HBA 9, HBD 2, PSA 110.73, QED 0.46
Compound (SMILES): [2H]C([2H])(NC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F)C(F)(F)C(O)c1ccc(F)cc1
InChIKey: FNRCSGQLGPGABP-KBMKNGFXSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.85, ALogP 4.01, HBA 6, HBD 3, PSA 105.54, QED 0.35
Compound (SMILES): FC(F)(F)Oc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: JCSSSPSLZAMGLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 27880 nM (pChEMBL 4.550000190734863)
Descriptors: MW 528.96, ALogP 6.2, HBA 6, HBD 0, PSA 54.63, QED 0.28
Compound (SMILES): Cn1cc(COc2ccc3c(c2)CCN(C[C@@H](O)CNC(=O)c2ccnc(NC4CCC4)c2)C3)cn1
InChIKey: BYQCVLCSHPLFFI-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccn3)cc12
InChIKey: IPZYZFHZNJVKMN-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 438.53, ALogP 3.36, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(C)(C)C)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FJDSQFVTQIPORR-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.57, ALogP 5.29, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MSUGUYPTEWUYIP-WUJWULDRSA-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.41, ALogP 0.85, HBA 4, HBD 5, PSA 137.31, QED 0.27
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc3cc2OCCCCCCOc2cncc(c2)-c2nc(ncc2F)N3)CC1
InChIKey: VGAMNGROGFUPQB-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 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 548.62, ALogP 4.49, HBA 8, HBD 2, PSA 118.57, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)nn2)cc1
InChIKey: WHZOOPMHEYJNBY-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 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.46, ALogP 3.73, HBA 7, HBD 2, PSA 129.2, QED 0.41
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCC(=O)NO
InChIKey: UPLBYBRHRHYVBJ-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.55, ALogP 4.41, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): COc1ccc(Nc2ncc(Br)c(Nc3ccc(OCCN(C)C)cc3C(N)=O)n2)cc1
InChIKey: UBZQKRQTHMVINB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK3 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.39, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nccs2)cc1
InChIKey: BWAZVSKZDBBLMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 298.35, ALogP 1.43, HBA 5, HBD 3, PSA 114.18, QED 0.79
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCCCCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: IVMXOPLTFBABOH-IYTFMMMVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 739.14, ALogP 14.22, HBA 4, HBD 0, PSA 36.92, QED 0.08
Compound (SMILES): C[C@H](O)C(=O)N1CCN(Cc2cc3nc(-c4cn(C)c(=O)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: BIIZRMOVMUFCNM-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4-BD1 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.65, ALogP 1.4, HBA 10, HBD 2, PSA 119.82, QED 0.39
Compound (SMILES): CCOC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: OXSWNFZLOYJIOW-RZDIXWSQSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 514.47, ALogP 5.18, HBA 6, HBD 2, PSA 95.12, QED 0.35
Compound (SMILES): COc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
InChIKey: QWBIDSSPKHDJRB-VSPYUBNUSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 543.67, ALogP 6.08, HBA 6, HBD 1, PSA 76.16, QED 0.27
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cccnc23)C1
InChIKey: UMSVVSTYLSAPLD-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 403.41, ALogP 3.92, HBA 6, HBD 2, PSA 74.17, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: FSSCXMOXMOKELW-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 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 433.49, ALogP 3.14, HBA 6, HBD 2, PSA 119.97, QED 0.5
Compound (SMILES): CC(=O)N1CCN(Cc2cc3nc(-c4cn(C)c(=O)c5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WTNZEPHPKYVPCG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4-BD1 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.62, ALogP 2.04, HBA 9, HBD 1, PSA 99.59, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CO)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: USHVMQHSMYNDIG-ROHBFGLGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at V1A receptor (unknown origin) by calcium signal assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 628.76, ALogP 3.13, HBA 10, HBD 3, PSA 136.68, QED 0.28
Compound (SMILES): CCc1ccc2cnn(C)c2c1NS(=O)(=O)c1ccc(N2C[C@](O)(C(F)(F)F)CC2=O)nc1
InChIKey: ZEWSJJJZONSBLW-IBGZPJMESA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal human recombinant MALT1 expressed in Jurkat cells assessed as suppression of IL-2 secretion
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.47, ALogP 2.36, HBA 7, HBD 2, PSA 117.42, QED 0.58
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)ccc1OC(C)(C)C(=O)O
InChIKey: SJPFXZPETCIXEU-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 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.43, ALogP 4.7, HBA 3, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): CN1CCC(Nc2nc(-c3ccnc(F)c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: VHYYNHIZKSQTSR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 437.57, ALogP 3.62, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: ANTUMRDNDJNURF-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.39, ALogP 1.7, HBA 4, HBD 5, PSA 114.45, QED 0.3
Compound (SMILES): c1cc2c(cc1-c1cnc3[nH]nc(-c4ccc(N5CC6(COC6)C5)cc4)c3c1)CC[C@@H](N1C3COCC1C3)CC2
InChIKey: JWGYPLFCSLKHGA-VSPYUBNUSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.68, ALogP 4.85, HBA 6, HBD 1, PSA 66.51, QED 0.38
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: GDQSIPBQQXPVHF-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.58, ALogP 5.28, HBA 5, HBD 3, PSA 83.48, QED 0.2
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccc(OCc3ccncc3)cc12)C(N)=O
InChIKey: LDSZMDBIBCKKKS-QWAKEFERSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.53, ALogP 1.82, HBA 6, HBD 5, PSA 159.43, QED 0.16
Compound (SMILES): CC(=O)c1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)ccc1O
InChIKey: NMMSGYBCLSAULR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 364.34, ALogP 0.81, HBA 7, HBD 3, PSA 150.73, QED 0.66
Compound (SMILES): O=C(NO)c1cc(F)c(CN2CN(c3ccccc3)C3(CCN(Cc4ccccc4)CC3)C2=O)c(F)c1
InChIKey: ZDMMFCDOFCJQAV-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 = 7374.5 nM (pChEMBL 5.130000114440918)
Descriptors: MW 506.55, ALogP 3.92, HBA 5, HBD 2, PSA 76.12, QED 0.39
Compound (SMILES): NC1CCN(C(=O)c2cc(S(=O)(=O)Nc3nc4c(O)ccc(Cl)c4s3)ccc2O)CC1
InChIKey: LLHASKAXGJQRCZ-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of MANT-GDP loaded Kras G12D mutant (1 to 169 residues) (unknown origin)/SOS1 (546 to 1049 residues) (unknown origin) protein-protein interaction measured for 1.5 hrs in presence of GTPgammaS by fluorescence based nucleotide exchange assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.97, ALogP 2.73, HBA 8, HBD 4, PSA 145.85, QED 0.45
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: XFLOENHFKTZYHN-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 464.41, ALogP 5.18, HBA 4, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): C=Cc1nc2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cccnn45)c3)ccc2s1
InChIKey: ZTKIVQINBJWMBW-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 435.51, ALogP 4.94, HBA 6, HBD 1, PSA 72.18, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: JBSNKXSPQFCORI-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1F
InChIKey: RBQLVENNQDYTIB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CNC(=O)CCCCOc1nc(-c2ccc(OC)cc2)cc(-c2cc(OC)c(OC)c(OC)c2)c1C#N
InChIKey: BCOBNZCAEUMFHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of FLAG/His-tagged human recombinant HDAC6 extracted from baculovirus infected Sf9 cells using HDAC as fluorogenic substrate by fluorescence based analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.57, ALogP 4.62, HBA 8, HBD 1, PSA 111.93, QED 0.36
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: VNNBYXNSKCHFIN-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 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 479.52, ALogP 2.85, HBA 8, HBD 2, PSA 138.43, QED 0.42
Compound (SMILES): Cc1ccc([C@@H](CC(C)C)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)o1
InChIKey: MWVRNMQNJFEUCC-MRXNPFEDSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.49, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.37
Compound (SMILES): C#CCNC(=O)c1cccc(Nc2c(N[C@@H](c3ccc(C)s3)C(C)(C)C)c(=O)c2=O)c1O
InChIKey: RHXXUGVNGLZXMM-QFIPXVFZSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 451.55, ALogP 3.66, HBA 7, HBD 4, PSA 107.53, QED 0.25
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)O)cc2)cc1
InChIKey: BASJWTWKACZXIZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.41, HBA 4, HBD 2, PSA 89.95, QED 0.53
Compound (SMILES): O=C(/C=C/C1CC1)N1CCC2(CCCC(=O)N2c2ccc(Cl)c(F)c2)CC1
InChIKey: IISXYNQNEXZJQD-VMPITWQZSA-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 390.89, ALogP 4.32, HBA 2, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): Cc1cn(-c2cc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: ASLKUYWDHKBXJE-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 567.55, ALogP 4.35, HBA 8, HBD 2, PSA 137.79, QED 0.31
Compound (SMILES): CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCCC3)C1
InChIKey: YVCOPUPWDKEPBL-CQSZACIVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-6 secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.45, ALogP 4.25, HBA 5, HBD 2, PSA 61.28, QED 0.8
Compound (SMILES): O=Cc1cc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c2ccccc2c1O
InChIKey: LKMAIUASYOEMFS-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 1 hrs by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.37, ALogP 1.57, HBA 7, HBD 3, PSA 150.73, QED 0.55
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-KAYWLYCHSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1I
InChIKey: GMAPLQMGEFYTNO-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 547.36, ALogP 4.42, HBA 5, HBD 2, PSA 88.39, QED 0.23
Compound (SMILES): C[C@@H]1CCCC[C@@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: VVDOBAZDCALNDT-BIBXISHDSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.45, ALogP 2.21, HBA 7, HBD 3, PSA 111.63, QED 0.68
Compound (SMILES): CC1(c2ccn3c(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)cnc3c2)CC1
InChIKey: LVDGPLKQEUXHAV-HOCLYGCPSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.43, ALogP 3.17, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): COc1cc(Nc2ncc3c(C)cc(=O)n(C4CCCC4)c3n2)cc(OC)c1OC
InChIKey: AKEOPJMQDNOIPR-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.47, ALogP 3.98, HBA 8, HBD 1, PSA 87.5, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cccc3ccccc23)c2ccccc21.[Br-]
InChIKey: DLGKCAUSGDYHCF-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.56, ALogP 4.88, HBA 2, HBD 1, PSA 37.91, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccccc1S(=O)(=O)NC(=O)c1cc(C(=O)O)ccn1
InChIKey: UWIQCBZMFVYBOY-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 19170 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.36, ALogP 1.02, HBA 6, HBD 3, PSA 142.53, QED 0.64
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(Nc3cc(Cl)c(Cl)c(Cl)c3)ncc21
InChIKey: CAELHFFZQPQTHQ-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.71, ALogP 6.09, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12
InChIKey: QXYRGBPWPCPCOL-AFYYWNPRSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.42, ALogP 1.36, HBA 4, HBD 5, PSA 114.45, QED 0.28
Compound (SMILES): Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCCC(F)c1ccc(Cl)cc1
InChIKey: YQWFKLQPKYCJDE-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.9, ALogP 4.91, HBA 5, HBD 2, PSA 85.31, QED 0.43