lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C)CC1
InChIKey: RCIJUDRKCUHZAX-LLGFUMIMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 400.95, ALogP 5.53, HBA 3, HBD 1, PSA 51.22, QED 0.69
Compound (SMILES): COCC(CC1(C)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIKey: OBQNFIXICFYDBT-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS 1) containing hADAMTS-5 (1 ng/μL, affinity purified, followed by overnight digestion of 6His tag by thrombin and dialysis) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 45 min at 37° C. (Excitation 485 nm, emission 530).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 443.33, ALogP 1.89, HBA 5, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIKey: FECAKHQZOGVGGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.42, ALogP 5.59, HBA 5, HBD 3, PSA 88.17, QED 0.49
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1
InChIKey: RSUUFVXZQWZIAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 427.51, ALogP 0.42, HBA 7, HBD 4, PSA 157.21, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GZUCTDNBHPANBH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at GPR174 (unknown origin) expressed in HEK293 cells assessed as inhibition of PS-induced GPR174 signaling incubated for 15 mins by GloSensor assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 3.24, HBA 6, HBD 0, PSA 87, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)NC(=O)NCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GQQOUWMFSIQFNW-JPRYDEJLSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 cells assessed as stimulation of beta-arrestin 1 recruitment by multimode plate reader
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1125.3
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCN(c5ccccn5)CC4)n3)nn2)cc1
InChIKey: SPWJWFIORUKBFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 493.55, ALogP 1.01, HBA 11, HBD 1, PSA 145.25, QED 0.4
Compound (SMILES): Cn1cc(-c2cc3ncnc(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)c3s2)cn1
InChIKey: CFAOOHPDKFUMTF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant His-tagged human TRKC expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 500.63, ALogP 5.05, HBA 9, HBD 2, PSA 102.55, QED 0.34
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)c1
InChIKey: FVIDBQQWZIIBHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 56900 nM (pChEMBL 4.25)
Descriptors: MW 381.46, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): Cc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: OFOHMVCGHGFMDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.46, ALogP 6.41, HBA 6, HBD 2, PSA 62.73, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SCYBRAYPNJDWEW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.48, ALogP 3.85, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)NC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MGOPCYIZHYONRL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.49, ALogP 3.48, HBA 5, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(CCO)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: IFLMZYQVIYKDKX-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.49, ALogP 2.47, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21
InChIKey: JTWDQFJHOKLOHG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4)CC3)c2n1
InChIKey: ZYUKGEKHLULSGR-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.39, ALogP 4.34, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)c1
InChIKey: ZHSQXZZMKDUQLK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.38, ALogP 3.69, HBA 7, HBD 2, PSA 122.37, QED 0.52
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: RACXIEAYJFKQIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 4879 nM (pChEMBL 5.309999942779541)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2CCOc1cccc2ccccc12
InChIKey: GDXJYLGTEXEMFT-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bc1-xL (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.01, ALogP 8.56, HBA 3, HBD 1, PSA 51.46, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1S(N)(=O)=O
InChIKey: YSAKCDUIGYONMW-QIAUARBPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 902.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 401.44, ALogP 2.72, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: BSYAXFZBHCNOSO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 346.4, ALogP 4.64, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cscn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MQKBHIPASUSQRC-IHPCNDPISA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.68, ALogP 4.98, HBA 8, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: KZIUKYUXSWKSDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His-tagged GSK3beta expressed in Escherichia coli using RRRPASVPPSPSLS RHS(pS)HQRR as substrate incubated for 30 mins in presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cscn3)nc2c1F
InChIKey: UVXKAHKGJDUTIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity towards CDK13 (unknown origin) by Discover X assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.48, ALogP 2.88, HBA 10, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: QTUSIFYNKFDOPP-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.56, ALogP 4.49, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl.Cl
InChIKey: CKKZDNADJKPOGH-FZIZHOOBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human c-Kit assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 1978.1 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: PLWBVDLCWWJINE-IHLOFXLRSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 601.79, ALogP 5.39, HBA 7, HBD 2, PSA 109.32, QED 0.35
Compound (SMILES): CNC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: DOWYIWAYBWYUNF-DPVRBTCJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 552.08, ALogP 2.5, HBA 10, HBD 4, PSA 156.53, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIKey: BTPNRALWSPISIP-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 396.54, ALogP 3.73, HBA 4, HBD 2, PSA 78.09, QED 0.57
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1
InChIKey: RPNBYMKFWLYLKN-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 473.46, ALogP 0.77, HBA 11, HBD 2, PSA 129.97, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CRNIURWEBLRATC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.36, ALogP 5.41, HBA 4, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Cc1c(NC(=O)CCN2CCCC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: WSCLCZKFOUHIBA-WJDWOHSUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 3, PSA 77.23, QED 0.69
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: CXWUSAWZABSDFH-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 600.67, ALogP 5.18, HBA 8, HBD 0, PSA 93.45, QED 0.3
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2c1
InChIKey: HGMMQCMKBSYTFD-WRPOGVCQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA Gyrase D83N mutant assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(Cl)cc1
InChIKey: HXLHHYPRJYILKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.83, ALogP 2.44, HBA 4, HBD 2, PSA 106.33, QED 0.63
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C[C@@H]1O
InChIKey: KIDRXSDFGBELIZ-FCEWJHQRSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.53, ALogP 0.72, HBA 10, HBD 3, PSA 162.32, QED 0.38
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)c1OC
InChIKey: MCBGNELDHPINOP-QFEZKATASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1787.9 nM (pChEMBL 5.75)
Descriptors: MW 511.59, ALogP 3.03, HBA 9, HBD 2, PSA 137.9, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(C(C)C)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JIFYQOYEQOFQRW-DICXZTSXSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 500.59, ALogP 6.86, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CN(C)c1ncc(Cl)c(-c2cnn3ncccc23)n1
InChIKey: FBGIFTULGLUUBW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant measured up to 5 min by SPR method
Measurement: Kd = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 274.72, ALogP 1.91, HBA 6, HBD 0, PSA 59.21, QED 0.71
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(OC(F)(F)F)c3)n2)C[C@@H]1O
InChIKey: KQFOWIKAKTVDSF-CLCXKQKWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 556.52, ALogP 1.62, HBA 11, HBD 3, PSA 171.55, QED 0.31
Compound (SMILES): Cn1c(-c2ccccc2)cc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)ccnc21
InChIKey: BCZOXFYHVGEAPI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 6.26, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc2c1OC[C@@]2(C)c1ccccc1
InChIKey: FNHHVPPSBFQMEL-HURDOVMISA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of recombinant human BRDT BD1 (21 to 137 residues) expressed in bacterial expression system by bromoscan assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.48, ALogP 2.24, HBA 4, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): Cl.Nc1c2c(nc3c(Br)cc(Br)cc13)CCCCC2
InChIKey: YHIWKKZYTRKUQJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 21520 nM (pChEMBL 4.670000076293945)
Descriptors: MW 370.09, ALogP 4.61, HBA 2, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): COCC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RKYGMCSLWMPQPS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 554.47, ALogP 3.07, HBA 6, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3F)cc2)o1
InChIKey: UEGAXFMSGQNRAC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by LC-MS analysis
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.43, ALogP 4.83, HBA 6, HBD 0, PSA 59.46, QED 0.42
Compound (SMILES): Cc1ccc(C(C)NC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: LIBHXUIZGKHXII-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 374.51, ALogP 2.65, HBA 4, HBD 4, PSA 118.42, QED 0.35
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: RWQZSXGTDPICOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.43, ALogP 4.13, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: TZEWBPGVTYPITP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 489.01, ALogP 2.71, HBA 10, HBD 3, PSA 119.4, QED 0.46
Compound (SMILES): O=C(O)c1ccc(N/C=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: DPGOLZQNGZZMNY-HMMYKYKNSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.45, ALogP 3.99, HBA 5, HBD 2, PSA 100.54, QED 0.45
Compound (SMILES): CCc1nc(N[C@H](CNC)c2cccc(F)c2)c2cccc(C(N)=O)c2n1
InChIKey: FLGUGRAWIWHCJF-MRXNPFEDSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 367.43, ALogP 2.8, HBA 5, HBD 3, PSA 92.93, QED 0.6
Compound (SMILES): C=CCn1c(SCc2ccc(C(=O)NO)cc2)nnc1-c1ccncc1
InChIKey: ZLWNIOZDEQOURO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full-length recombinant HDAC3 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 367.43, ALogP 2.94, HBA 7, HBD 2, PSA 92.93, QED 0.29
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)c(=O)oc2c1
InChIKey: XVISITFDMZIESK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 255.25, ALogP 0.45, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: DRYBLTNKIICECT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.49, ALogP 1.52, HBA 9, HBD 0, PSA 111.39, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)N/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: IXYSJYAMXFWCNW-OXWOXFIQSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 738.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cc(N3C[C@H]4C[C@H]4[C@@H]3Cc3ccccc3)[nH]c(=O)c2)CCO1
InChIKey: GCKKBGHFJIZIAB-QOJCHSLYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 365.48, ALogP 2.67, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIKey: WXTIZLXTOMJFTP-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 480.04, ALogP 5.7, HBA 6, HBD 2, PSA 62.19, QED 0.37
Compound (SMILES): CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2Cl)ncn1
InChIKey: QOQADIYOLOHRAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.25, ALogP 6.28, HBA 5, HBD 3, PSA 88.17, QED 0.41
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCCC3)cc2)c1
InChIKey: JPGMGZWJJMJWEV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.63, ALogP 3.39, HBA 8, HBD 1, PSA 96.89, QED 0.49
Compound (SMILES): CNC(=O)[C@@H](C1CCOCC1)N(CC(c1ccccc1)c1ccccn1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: MDCZQITXTAMNNV-JUERFOTFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.62, ALogP 2.9, HBA 6, HBD 1, PSA 93.53, QED 0.51
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(CCc2c[nH]c3ccccc23)ncc1C(=O)O
InChIKey: XZKJHCUXRYHRMJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate incubated for 1 hr in presence of 400 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1
InChIKey: QOPCTDIJTCSBPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK1 (850 to 1154 residues) expressed in baculovirus expression system
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 491.6, ALogP 3.71, HBA 8, HBD 1, PSA 112.6, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)cc3)n2)C[C@@H]1O
InChIKey: LCCVIPVYENVOLZ-OGWOLHLISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 506.97, ALogP 1.38, HBA 10, HBD 3, PSA 162.32, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VFKTWKFVESBYTJ-NTFVMDSBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 508.57, ALogP 6.89, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(COCc3ccccc3)cc2)n1
InChIKey: UUJRINRJMOENDZ-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from recombinant human dopamine transporter by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 1.86, HBA 7, HBD 2, PSA 116.15, QED 0.59
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C)CC3)cc2)c1
InChIKey: ZDAXIXBZLNLYRI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.67, ALogP 3.5, HBA 8, HBD 1, PSA 96.89, QED 0.47
Compound (SMILES): [2H]C([2H])(NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1)c1ccc(C(=O)O)cc1
InChIKey: LXZKIXQSLYEDMA-KBMKNGFXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using QXL520-gamma-Abu-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala-Lys-NH2 as substrate measured every 5 mins for 2 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.48, HBA 5, HBD 3, PSA 121.28, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(S(=O)(=O)c5ccc(C)cc5)c5ccccc45)n3)cc2)CC1
InChIKey: XWAXWDPAAMQUQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) using histone 1 protein substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 566.69, ALogP 5.06, HBA 8, HBD 1, PSA 100.43, QED 0.31
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NC[C@@H](C)c1ccccc1
InChIKey: IQHAIFKWYGPTRN-GFCCVEGCSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 insect cell membranes co-expressing Galphai2/Gbeta1gamma2 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 374.51, ALogP 2.38, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cc(F)ccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LGHMDXIUHIJXQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 3.77 nM (pChEMBL 8.420000076293945)
Descriptors: MW 473.5, ALogP 3.99, HBA 6, HBD 1, PSA 94.22, QED 0.58
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)CC1
InChIKey: VOUOPUKEZYZDGH-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 471.49, ALogP 3.7, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): CCCC(Oc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QZFWMMJJIHHXCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.34, ALogP 3.43, HBA 7, HBD 1, PSA 80.4, QED 0.78
Compound (SMILES): COc1cc(C(NC2=NC(=O)C(CC(=O)Nc3ccc(C(=O)O)cc3)S2)c2c(O)[nH]c(=O)[nH]c2=O)ccc1O
InChIKey: CWAHMAWZJYIHRF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 555.53, ALogP 0.89, HBA 10, HBD 7, PSA 223.27, QED 0.21
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCN(Cc4ccc(C(=O)NO)s4)CC3)c2cc1OC
InChIKey: RONKKHNZUKLQDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a enzyme using histone monomethyl-H3K9 peptide as substrate incubated for 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 536.65, ALogP 5.33, HBA 9, HBD 3, PSA 109.09, QED 0.19
Compound (SMILES): Nc1cc(Cc2ccn(-c3ccc(F)cc3)n2)c2nn[nH]c2n1
InChIKey: QWWPDSBUPCYHSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) measured at 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 309.31, ALogP 1.85, HBA 6, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F
InChIKey: YKESFJBBYRLROW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.59, ALogP 4.89, HBA 5, HBD 0, PSA 48.38, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(NC2CCCCCC2=O)cc1
InChIKey: OVPHWFPKZHPQSK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 282.37, ALogP 1.65, HBA 4, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1F
InChIKey: FADZTFWMZOQMAW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.51, ALogP 3.86, HBA 7, HBD 0, PSA 83.31, QED 0.61
Compound (SMILES): CCOc1nc2ccc(OC)cc2n1CCNC(=O)C1CC1
InChIKey: BIZPRFMEEMOSNC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells assessed as increase in cAMP production incubated at 37 degreeC by fluorometric method
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 303.36, ALogP 1.97, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): COCC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: MBZZTSGQZIAUPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 316.34, ALogP -0.5, HBA 7, HBD 2, PSA 124.79, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N/N=C(\C(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JBVVPUMTKNVKDN-BSYVCWPDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 408.44, ALogP 3.47, HBA 6, HBD 2, PSA 112.9, QED 0.28
Compound (SMILES): CC(C)c1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C[C@H](CCC(=O)O)O3)cc1
InChIKey: ANYBESDQKODZLT-QFIPXVFZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.57, ALogP 6.32, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIKey: JGUUSDOBVPWHAQ-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 398.6, ALogP 2.31, HBA 8, HBD 2, PSA 108.31, QED 0.64
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]1CN(CCO1)c1ncnc3c(C)c-2sc13
InChIKey: AJYJGZPVGQOKOB-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 552.64, ALogP 2.82, HBA 10, HBD 2, PSA 135.64, QED 0.37
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1
InChIKey: DKCFKYUXDNTZAE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BromoELECT assay
Measurement: Kd = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.58, ALogP 6.14, HBA 6, HBD 1, PSA 64.59, QED 0.37
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)F)c3)cc2)ncn1
InChIKey: UNTAIBDOCLMZCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 385.37, ALogP 4.89, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PHYFKUVLMXFFMA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: Ki = 302.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.4, ALogP 3.53, HBA 5, HBD 0, PSA 77.28, QED 0.48
Compound (SMILES): C#Cc1ccc(-c2cc3c(c(-c4cnc(OC)c(NS(C)(=O)=O)c4)c2)CNC3=O)cn1
InChIKey: NVDUBTDCHDNVCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.48, ALogP 2.42, HBA 6, HBD 2, PSA 110.28, QED 0.6
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WYTLTUFDQVHRLU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2R expressed in human HEK293 cells
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.99, ALogP 3.48, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCNCC3)cc2)c1
InChIKey: NGBQRIOODLGVTA-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 521.64, ALogP 3.16, HBA 8, HBD 2, PSA 105.68, QED 0.47
Compound (SMILES): CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)c5cn(C)c(=O)n(-c6ccc(F)cc6)c5=O)cc4)ncn3)CC2)CC1
InChIKey: YZTURFSBHYCCGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human Mer expressed in mouse BaF3 cells assessed as reduction in cell viability incubated for 2 days by cell titer glo assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 657.71, ALogP 2.75, HBA 11, HBD 2, PSA 146.93, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: JUDXKNZMKCCTSY-WSZYKNRRSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overexpressing ABCB1 using Ac-PAL-AMC as fluorogenic substrate incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.62, ALogP 0.06, HBA 7, HBD 3, PSA 146.44, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: UNYAARQIFVXNNL-DWKCODDLSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overexpressing ABCB1 using Ac-PAL-AMC as fluorogenic substrate incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 146.8 nM (pChEMBL 6.829999923706055)
Descriptors: MW 451.56, ALogP 0.94, HBA 6, HBD 2, PSA 117.34, QED 0.58
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: FUEBHAJCPDIBKG-MGTFOJIVSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1063.35
Compound (SMILES): N#CCCn1cc(-n2c(-c3cccs3)cc3cnc4[nH]ccc4c32)cn1
InChIKey: CYCLMLGHCBIXRH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues) expressed in baculovirus expression system
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 358.43, ALogP 4.35, HBA 6, HBD 1, PSA 75.22, QED 0.52
Compound (SMILES): CC(C)Oc1cc(CCC(C)(C)N2Cc3cccc(F)c3C2)ccc1O
InChIKey: CZMKZNSLFDBBJT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Radioligand Binding Assay: Radioligand binding assays for Sigma-1 receptors and Sigma-2 receptors were carried out by a commercial contract research organization. For Sigma-1 binding, various concentrations of test compounds from 100 μM to 1 nM were used to displace 8 nM [3H](+)pentazocine from endogenous receptors on Jurkat cell membranes (Ganapathy M E et al. 1991, J Pharmacol. Exp. Ther. 289:251-260). 10 μM Haloperidol was used to define non-specific binding. For Sigma-2 receptors various concentrations of test compounds from 100 μM to 1 nM were used to displace 5 nM [3H] 1,3-Di-(2-tolyl)guanidine from endogenous receptors on membranes from rat cerebral cortex in the presence of 300 nM (+)pentazocine to mask Sigma-1 receptors. (Bowen W D, et al. 1993, Mol. Neuropharmcol 3:117-126). 10 μM Haloperidol was used to define non-specific binding. Reactions were terminated by rapid filtration through Whatman GF/C filters using a Brandel 12R cell harvester followed by two washes with ice-cold buffer. Radioactivity on the dried filter discs was measured using a liquid scintillation analyzer (Tri-Carb 2900TR; PerkinElmer Life and Analytical Sciences). The displacement curves were plotted and the Ki values of the test ligands for the receptor subtypes were determined using GraphPad Prism (GraphPad Software Inc., San Diego, Calif.). The percentage specific binding was determined by dividing the difference between total bound (disintegrations per minute) and nonspecific bound (disintegrations per minute) by the total bound (disintegrations per minute).
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 357.47, ALogP 5.05, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)ncc1-c1cnn(C)c1
InChIKey: WXWNPQSQCBBZMR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of radio labeled-SIP from human recombinant S1P2 receptor expressed in CHO cell membranes measured after 15 mins by radioligand based competition binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.25, ALogP 3.64, HBA 6, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCc2ccccc2CN2CCc3cc(OC)c(O)cc3C2)c1
InChIKey: QHGCDJHEAXDUFX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma2 receptor(unknown origin)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.52, ALogP 3.9, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIKey: WEBVQIJGIZVRGA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant 6-his tagged mouse STING C-terminal domain (144 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 345.26, ALogP 1.89, HBA 6, HBD 2, PSA 110, QED 0.75