lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CN(C)C)c2ccccc2n1Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: TXULANXUEGXDJS-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 363.46, ALogP 3.58, HBA 4, HBD 2, PSA 57.5, QED 0.4
Compound (SMILES): O=C(O)C[C@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-CQSZACIVSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1OC1CCCC1
InChIKey: GHSKDQNESRPOAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.41, ALogP 4.97, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(CCC(F)(F)F)CC3)cn2)c1=O
InChIKey: ITXJYZFZKWHGSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 690.77, ALogP 4.74, HBA 10, HBD 2, PSA 111.76, QED 0.27
Compound (SMILES): Brc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIKey: MURIVGHZCAKUGQ-CXUHLZMHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 317.21, ALogP 4.81, HBA 3, HBD 0, PSA 25.25, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc(C#N)c(NCc3ccoc3)n3cnnc23)cc1
InChIKey: FSCIJLWLJIELEZ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.43, ALogP 3.53, HBA 7, HBD 1, PSA 82.39, QED 0.56
Compound (SMILES): Cc1cccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)c1.Cl
InChIKey: MGAKMZIJOZEJIB-HAAWTFQLSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 290.41, ALogP 4.62, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): CC(C)(F)CN1CCN(CC#Cc2cccc3nc([C@@H]4CCCN4c4ncnc(N)c4C#N)n(-c4ccccc4)c(=O)c23)CC1
InChIKey: YGQJZGKWHDAIPE-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 605.72, ALogP 3.69, HBA 10, HBD 1, PSA 120.2, QED 0.33
Compound (SMILES): Cn1c2ccc(NC(=O)c3ccccc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: NTHZQJCHNBGRDA-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.7, ALogP 5.67, HBA 7, HBD 2, PSA 98.02, QED 0.2
Compound (SMILES): O=c1oc2c([N+](=O)[O-])c(O)c([N+](=O)[O-])cc2cc1-c1nnn[nH]1
InChIKey: NOVXPDYFJUJBLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 320.18, ALogP 0.5, HBA 10, HBD 2, PSA 191.18, QED 0.39
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2n1CCCCCO
InChIKey: QWMRYBFNBXVNSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 328.46, ALogP 3.87, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(OC(F)(F)F)c(C(=O)O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: SMYLHEZMZCMQOU-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.46, ALogP 6.03, HBA 6, HBD 3, PSA 134.25, QED 0.32
Compound (SMILES): Cc1csc2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
InChIKey: ACLQAQHAGYQMSL-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 290.44, ALogP 3.28, HBA 5, HBD 1, PSA 41.05, QED 0.94
Compound (SMILES): CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: VKXBHTAWXSYHEP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 541.51, ALogP 4.51, HBA 7, HBD 2, PSA 118.51, QED 0.37
Compound (SMILES): Nc1cccc(-c2nnc[nH]2)c1
InChIKey: VSXMKTLGTASQST-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 251188.64 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccc(Cl)cc3)c12
InChIKey: JXOABOHWBCZGNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced EGFR phosphorylation in human A431 cells preincubated for 60 mins followed by EGF induction measured after 10 mins by ELISA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 341.83, ALogP 4.08, HBA 5, HBD 3, PSA 93.61, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4c(C#N)nccc4o3)NC(=O)NC1=O)C2
InChIKey: WPCMLFCVTWELNB-NRFANRHFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 417.38, ALogP 1.4, HBA 7, HBD 2, PSA 137.56, QED 0.61
Compound (SMILES): CCOC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc([N+](=O)[O-])cc4)c3n2)CC1
InChIKey: KRSJMKJUPMPKOH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.45, ALogP 3.65, HBA 8, HBD 1, PSA 123.1, QED 0.5
Compound (SMILES): CC(C)(NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: PAGHDJVSQHUMFZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 614.76, ALogP 8.04, HBA 4, HBD 1, PSA 48.47, QED 0.23
Compound (SMILES): CCCCNc1nc(N)nc2ccn(Cc3ccsc3)c12
InChIKey: FWFMRIXKRQWPAJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.42, ALogP 3.34, HBA 6, HBD 2, PSA 68.76, QED 0.69
Compound (SMILES): O=C(NCc1cccs1)c1ccc2cccc(SSc3cccc4ccc(C(=O)NCc5cccs5)nc34)c2n1
InChIKey: XURPGAIREHZURV-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.8, ALogP 7.57, HBA 8, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: CFDZXXWQQBIBLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 379.64, ALogP 5.1, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)[C@@H]3CCC[C@@H](N)C3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: WXOJEUVGGNLABV-LWSSLDFYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.53, ALogP 4.09, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CC(C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: SWCBFPGZAGDZNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 441.48, ALogP 4.32, HBA 5, HBD 1, PSA 85.61, QED 0.25
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: XQFBEVHNQMSHNG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 459.31, ALogP 4.97, HBA 7, HBD 1, PSA 98.02, QED 0.41
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccc(Cl)cc3)cc2/C1=C/c1ccc[nH]1
InChIKey: DFXQVWSYKJOUNT-ZMUHTPIZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 407.86, ALogP 3.62, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): CN1CC2C(=O)N(c3ccccc3)C(=O)C2C12C(=O)c1ccccc1C2=O
InChIKey: PVQLJECXCVEEQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 69800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 360.37, ALogP 1.56, HBA 5, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): O=C(O)c1cn2c3c(c(F)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])c(Cl)cc1-2
InChIKey: HETLKJGMJGEELF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Human Topoisomerase I Relaxation Inhibition Assay: Human topoisomerase I relaxation assays were carried out with 0.5 U of enzyme in reaction buffer supplied by the manufacturer. The enzyme was mixed with the indicated concentration of compound dissolved before 200 ng of supercoiled pBAD/Thio plasmid DNA was added in the same buffer, for a final volume of 20 μL. Following incubation at 37° C. for 30 minutes, the reactions were terminated with a buffer containing 5% SDS, 0.25% bromophenol blue, and 25% glycerol, and analyzed by agarose gel electrophoresis.Human topoisomerase I and topoisomerase IIα were purchased from TopoGen (Buena vista, CO, USA).
Measurement: IC50 = 31250 nM (pChEMBL 4.5)
Descriptors: MW 394.67, ALogP 3.63, HBA 6, HBD 1, PSA 111.67, QED 0.41
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5ccccc5o4)C[C@@H]3C2)c1
InChIKey: QQEKXEQMOMZPON-CALCHBBNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.47, ALogP 2.93, HBA 7, HBD 0, PSA 80.29, QED 0.51
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C)c34)c(C)cn2)c1
InChIKey: CKZSWAJXGWJYKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.4, ALogP 4.53, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(C(=O)NO)cc1
InChIKey: QVGRLZOLPVPDAG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using ZMTFAL as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.38, ALogP 1.45, HBA 5, HBD 5, PSA 114.85, QED 0.32
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3ccccc23)CC1
InChIKey: QVWGPUIUVYIVQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 419.55, ALogP 3.78, HBA 5, HBD 0, PSA 45.55, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(C(C)C)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NTASYPAHYBVDOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 567.69, ALogP 4.84, HBA 9, HBD 2, PSA 104.62, QED 0.29
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIKey: XWBPDTJLWCSINZ-IBGZPJMESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.59, ALogP 0.86, HBA 6, HBD 2, PSA 125.12, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc2C)C3)ccc1C
InChIKey: DTNVTBYLZLPDGE-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 683.61, ALogP 7.83, HBA 6, HBD 3, PSA 119.56, QED 0.14
Compound (SMILES): Nc1ccc(-c2ccc3c(Nc4ccccc4)ccnc3c2)cn1
InChIKey: PIEIIQVTHWHGLN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.38, ALogP 4.62, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cccc(F)c5F)C4)C[C@@H]3C(=O)O)c2c1
InChIKey: WNEPCAHLQQXVIM-YDEDJSSYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.89, QED 0.41
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(NC4CCN(CC5CC5)CC4)cnc23)cc1
InChIKey: MZBAUWHFVTWOCF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 365.46, ALogP 4.05, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(O)ccc32)cc1.Cl.Cl
InChIKey: XPHGWXJRMHDBSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.57, ALogP 3.45, HBA 6, HBD 1, PSA 65.78, QED 0.68
Compound (SMILES): CCOCc1cc(NC(=O)c2ccc(S(N)(=O)=O)c(OC)c2)ccc1-c1ccccc1C(F)(F)F
InChIKey: FFUCBSADDQKWAS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in rat renal soluble fraction measured after 18 hrs in presence of glucocorticoid receptor antagonist RU-486 by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.52, ALogP 4.82, HBA 5, HBD 2, PSA 107.72, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CNc2ccc3cccnc3c2)cc1
InChIKey: MMCDQIBYJZLZBX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccc(Br)cc3)c(C)c2)ncn1
InChIKey: BKWGFIACKBKOBY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 444.36, ALogP 5.19, HBA 5, HBD 3, PSA 71.1, QED 0.47
Compound (SMILES): Cc1cc(-c2ccc3ncc4nnn(C)c4c3c2)ccn1
InChIKey: HRPVUZOOJOMDCC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 275.31, ALogP 2.89, HBA 5, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccncc4F)cc23)CC[C@]1(C)N
InChIKey: UVBXDOXNDDQDMV-UTKZUKDTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): CNC(=O)c1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: XNNSAYNBARFHNM-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 285.73, ALogP 3.24, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: MDZCDAYNNUPZDO-NQZBTDCJSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.56, ALogP 3.77, HBA 7, HBD 1, PSA 118.04, QED 0.42
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1cccc(C(F)(F)F)c1
InChIKey: ZKIQZJGLXMGAAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.32, ALogP 4.61, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CC(C)n1nc(-c2cc(C(C)(C)C)on2)c(C(N)=O)c1N
InChIKey: ZCBPFSMFXOYCIK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 2224 nM (pChEMBL 5.650000095367432)
Descriptors: MW 291.36, ALogP 2.1, HBA 6, HBD 2, PSA 112.96, QED 0.9
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccccc2)C2=C(CCCC2=O)O3)cc1
InChIKey: NHPQWFWFIGONMJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.45, ALogP 4.76, HBA 6, HBD 1, PSA 73.34, QED 0.68
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1
InChIKey: FSHJJYQZCGYBSK-YVLHZVERSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.4, ALogP 4.01, HBA 4, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)N/C(=N\C#N)NC1c1ccsc1
InChIKey: ZFVWFKSIJGTHTL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes after 30 mins
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 290.35, ALogP 1.66, HBA 5, HBD 2, PSA 86.51, QED 0.65
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: WXIFAYWMHXTFRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.48, ALogP 3.28, HBA 7, HBD 3, PSA 122.77, QED 0.26
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccnc(Cl)c4)C3)c(N)c2c1C
InChIKey: AGGGVLMJJFGVBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 388.88, ALogP 2.56, HBA 7, HBD 2, PSA 97.03, QED 0.67
Compound (SMILES): O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccc(Cl)cc1
InChIKey: CEIIQUVRDDWQDL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 15970 nM (pChEMBL 4.800000190734863)
Descriptors: MW 514.01, ALogP 5.38, HBA 8, HBD 1, PSA 98.48, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JKNQFWWJKXKZQC-GSSLKPMLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3422.81
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccsc3)sc12
InChIKey: LCAGMBOQRJACFN-NSHDSACASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.49, ALogP 3.29, HBA 6, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): Fc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc4c(c2)OCCO4)CCC3)cc1
InChIKey: AEUFWTBUNLCWHZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 525.02, ALogP 7.34, HBA 5, HBD 0, PSA 36.28, QED 0.26
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NCc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: UIEBFHMSKKNVIG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 633.58, ALogP 7.75, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(Nc2nc3ccccc3n3c(C(F)(F)F)nnc23)c1
InChIKey: RIVVLLKFRJXHLI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.44, ALogP 5.06, HBA 7, HBD 2, PSA 93.44, QED 0.44
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: GLDRCQBEOYBGAS-OWUYFMIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 769.89, ALogP 8.56, HBA 10, HBD 1, PSA 143.53, QED 0.09
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)CN1
InChIKey: GRPZKRAJKSCZOO-ZDUSSCGKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.47, ALogP 4.2, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(NC(=O)CCN4CCCC4)ccc2c3=O)cc1
InChIKey: IORXHVSFCDPREC-YYDJUVGSSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 568.72, ALogP 4.58, HBA 7, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1Oc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: PHIMQWNDIYGVRS-ZFWWWQNUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.82, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1
InChIKey: MRHCYDNZRCFAPH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 592.69, ALogP 6.99, HBA 5, HBD 2, PSA 64.68, QED 0.24
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1F
InChIKey: RUDSQAKPIYHENP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human hERG by patch clamp method
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 396.47, ALogP 2.66, HBA 5, HBD 1, PSA 82.59, QED 0.81
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccccc3)c2)n1
InChIKey: UTHZHWWWTOWRMG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 379.49, ALogP 4.4, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(F)c(C#Cc3cnc4[nH]nc(OC)c4c3)c2F)c1
InChIKey: WJONPNKRHKNNAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 470.46, ALogP 3.45, HBA 6, HBD 2, PSA 106.2, QED 0.43
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(C)C)on3)c2)ncn1
InChIKey: JGQCTOQSKJYTIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.45, ALogP 4.13, HBA 8, HBD 2, PSA 107.1, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C(C)(C)C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: ICDNDECETIPALL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.62, ALogP 8.1, HBA 4, HBD 3, PSA 96.89, QED 0.23
Compound (SMILES): Nc1c(C(=O)O)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
InChIKey: YLAIQNSWCKTXRM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 352.44, ALogP 4.97, HBA 5, HBD 2, PSA 76.21, QED 0.55
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccc(F)nc2)CC1
InChIKey: FYXSMUQNNSCPKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.37, ALogP 3.83, HBA 5, HBD 0, PSA 62.04, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCC(=O)O)ncn2)CC1
InChIKey: SPUGKSYVVOAPTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 561.95, ALogP 5.27, HBA 6, HBD 4, PSA 133.31, QED 0.28
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(F)cc1
InChIKey: LNTUQEQVBMRDNL-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.2, ALogP 4.08, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: BDCLEXSIIWFCSP-APWZRJJASA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.46, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CC(C)(N)c1nc(-c2ccccc2)c[nH]1
InChIKey: PCWRXBYSADPRLU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 201.27, ALogP 2.27, HBA 2, HBD 2, PSA 54.7, QED 0.78
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCC(=O)O)cc32)ccc1Cl
InChIKey: IFSSMHUCTCTMHR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 9890 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 4.54, HBA 4, HBD 1, PSA 60.69, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NCCN2CCCCC2)cc1
InChIKey: APJQUZJJYBHJSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.49, ALogP 1.11, HBA 4, HBD 3, PSA 87.46, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1C(F)(F)F
InChIKey: FQZKAMYUBLRBHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 592.22, ALogP 7.92, HBA 4, HBD 1, PSA 68.29, QED 0.26
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCN(CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TVPLPJXYUREZIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 508.09, ALogP 6.13, HBA 3, HBD 2, PSA 65.2, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: FQXNQZGFNBVNHS-QCBZYJJWSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1815.12
Compound (SMILES): COc1ccccc1-c1csc2nc(C(=O)NCc3cccc(OCCOc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: JVFIJUHYLYHQLF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 518.56, ALogP 3.17, HBA 9, HBD 3, PSA 144.11, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)Nc1cccc(-c2nc(/C=C3\SC(=S)NC3=O)cs2)c1
InChIKey: QRYBYSKFHVVYMG-GHXNOFRVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 426.57, ALogP 2.52, HBA 7, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1ccccc1CN(C)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: JAKAMJFHAQKPPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.42, ALogP 4.08, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC3CC(C2)O3)cc1
InChIKey: IKRSLQINMKBFSM-FPYGCLRLSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 441.54, ALogP 3.91, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): COC(=O)CCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: MVHDEKVSLICRAN-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.63, ALogP 5.05, HBA 8, HBD 2, PSA 118.45, QED 0.27
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CCCNCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: TVRAOTCRQSAZNJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 627.84, ALogP 2.14, HBA 12, HBD 6, PSA 174.25, QED 0.12
Compound (SMILES): COc1cc(-c2cc(F)cc(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: BXJGQEMBKDBWKL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 493.49, ALogP 5.64, HBA 6, HBD 1, PSA 94.32, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1
InChIKey: JWOADCBBHDAQNA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 367.84, ALogP 1.98, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1.Cl
InChIKey: UXVDWHLUCTXPIM-JHGYPSGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 421.5, ALogP 2.96, HBA 8, HBD 2, PSA 115.53, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: MEZXJJGYHMNUJA-BXXNOCLASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1148.38
Compound (SMILES): CCCCCCCCCCCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: IEYGVJNQNBQOBB-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.57, ALogP 7.55, HBA 3, HBD 1, PSA 50.44, QED 0.25
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(C4=CCN(C5COC5)CC4)cc23)c1CO
InChIKey: HRMQWRUDFNAJDR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 562.65, ALogP 5.53, HBA 6, HBD 2, PSA 83.38, QED 0.28
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LNKIEIVHJWRGAM-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 520.74, ALogP 6.34, HBA 4, HBD 2, PSA 75.27, QED 0.43
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2cccnc2)CC1
InChIKey: ARWZMXSVUCOHTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.49, ALogP 2.77, HBA 9, HBD 1, PSA 104.44, QED 0.44
Compound (SMILES): Cc1c(Cc2cccc(C(=O)O)c2)c2ccccc2n1-c1cnn(C)c1
InChIKey: VWVKJLLKSABMSA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 3.96, HBA 4, HBD 1, PSA 60.05, QED 0.61
Compound (SMILES): Nc1ccc(O)c(Cl)c1
InChIKey: ZYZQSCWSPFLAFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.43
Compound (SMILES): Cl.Cl.Cl.N=C(N)NC(=O)OCc1cccc(N2CCN(c3ccccn3)CC2)c1
InChIKey: GHHBAMWOJAWBPO-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 354.41, ALogP 1.53, HBA 6, HBD 3, PSA 107.57, QED 0.57
Compound (SMILES): O=C1CCCC(=O)C1C(=O)COc1ccc([N+](=O)[O-])cc1
InChIKey: UVOKSLBOOBBFFE-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM109 using HPPA as substrate after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 291.26, ALogP 1.48, HBA 6, HBD 0, PSA 103.58, QED 0.46