lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-IATAILRESA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human KARPAS-422 cells by MSD assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cn(CCNS(=O)(=O)c3cccc(C(=O)O)c3)nn2)c1
InChIKey: MUOMSHSMJCWQFH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Selectivity interaction (Enzymatic assay) EUB0002249a TNKS1
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 557.59, ALogP 0.13, HBA 9, HBD 5, PSA 215.47, QED 0.18
Compound (SMILES): CNCc1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIKey: QNKLBACGOUFKKR-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of human recombinant TPO (1 to 839 residues) expressed in baculovirus-infected insect cells measured after 15 mins in presence of H2O2 by chemiluminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 334.83, ALogP 2.81, HBA 4, HBD 3, PSA 65.61, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(CNc2ccc3nc4n(c(=O)c3c2)CCCCC4)cc1)NO
InChIKey: PXSXCOJDFYVRBV-FMIVXFBMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by colorimetric method
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.47, ALogP 3.25, HBA 6, HBD 3, PSA 96.25, QED 0.34
Compound (SMILES): CN1CCC(C(=O)N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)c2cccc(-c3nc(C4CC4)no3)c2)CC1
InChIKey: KUTWRPJPBIBXQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 (unknown origin) using fluorogenic substrate preincubated for 15 min followed by NADPH addition measured after 2 hrs by fluorescence method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 556.71, ALogP 5.84, HBA 8, HBD 0, PSA 101.39, QED 0.34
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc5cc[nH]c5n4)CC3)cc2[nH]c1=O
InChIKey: CKCMEFFRRGTNSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 388.48, ALogP 2.68, HBA 5, HBD 2, PSA 80.91, QED 0.56
Compound (SMILES): O=c1cc(CC2CCCCO2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: VLLJGJZZZQSGQZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated human THP1-ASC-GFP cells assessed as reduction in speck positive cells measured after 30 mins in presence of caspase inhibitor zVAD-FMK by Hoechst 33342 staining based confocal microscopy
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.5, ALogP 3.25, HBA 6, HBD 2, PSA 84.31, QED 0.7
Compound (SMILES): Cl.Oc1c(Cl)cccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: QMALRJOFZALGHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 316.76, ALogP 3.9, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
InChIKey: CGXQXIOHFLFFRH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.45, ALogP 4.81, HBA 6, HBD 2, PSA 82.3, QED 0.37
Compound (SMILES): COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIKey: WHIVEJRXLVQUCK-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.54, ALogP 4.61, HBA 5, HBD 2, PSA 84.86, QED 0.55
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: PRBOQCWKGNKHPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human recombinant CA4 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.25, ALogP 1.88, HBA 4, HBD 2, PSA 111.98, QED 0.84
Compound (SMILES): CN1C=C(c2ccc3ccn(Cc4ccccn4)c3c2)C2C=CNC2C1=O
InChIKey: RUUNUTOBMVHUHT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of His-tagged recombinant BRD3 (unknown origin) (11 to 166 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.43, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1C[C@@H]2C[C@H]1CO2
InChIKey: MXJZKDHDEKITDX-WRRICFGBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 515.95, ALogP 1.88, HBA 10, HBD 3, PSA 127.3, QED 0.47
Compound (SMILES): Nc1nn(-c2c3c(nc4ccc([N+](=O)[O-])cc24)CCCC3)c2ncccc12
InChIKey: QELNVWZDMSBUAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 360.38, ALogP 3.34, HBA 7, HBD 1, PSA 112.76, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\CCc3cc([N+](=O)[O-])ccc3C2=O)c(Cl)c1OC
InChIKey: FFVCKFMEGAGPOX-UKTHLTGXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of recombinant bovine mitochondrial MAO-A using benzylamine or serotonin as substrate incubated for 60 mins by fluorimetry assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 373.79, ALogP 4.48, HBA 5, HBD 0, PSA 78.67, QED 0.45
Compound (SMILES): CCC(/C=C1\CCn2c1nc(=O)c1ccccc12)CC
InChIKey: HQQMGQIBANBVES-ACCUITESSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to His-TEV-tagged human PBRM1 BD5 transfected in Escherichia coli BL21 (DE3) assessed as dissociation constant at 30 uM by ITC analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 268.36, ALogP 3.62, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)[C@H](O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JXTRWFSPCWSJST-MOFBGKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 569.66, ALogP 6.06, HBA 5, HBD 1, PSA 51.16, QED 0.46
Compound (SMILES): CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)c(F)c1
InChIKey: GFXSKTFOYYDPNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG potassium channel expressed in CHO cells by patch-clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 591.58, ALogP 8.19, HBA 5, HBD 1, PSA 50.38, QED 0.18
Compound (SMILES): CCCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: AMDVLSYFJVONRJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q27783
Assay: Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia coli BL21 (DE3) cells using dihydrofolate as substrate in presence of NADPH by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 478.56, ALogP 2.03, HBA 10, HBD 2, PSA 153.45, QED 0.48
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(CCO)n2)ccc1O
InChIKey: TZXSXWPXKQDHDW-FCXRPNKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau (unknown origin) transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 408.45, ALogP 3.64, HBA 7, HBD 3, PSA 96.97, QED 0.53
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MTZUCXNHOJAVMA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.94, ALogP 6.15, HBA 5, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(Cl)n2)ccn1
InChIKey: ZVSNSFQQKSZZMY-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of full length human AAK1 expressed in HEK293F cells assessed as suppression of AP2 phosphorylation measured after 3 hrs by Western blot analysis based cellular assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.69
Compound (SMILES): CCS(=O)(=O)n1cc2c3ccc(cc31)OCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: KBYYUDNRZUURRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 612.15, ALogP 5.86, HBA 10, HBD 1, PSA 107.81, QED 0.3
Compound (SMILES): COC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIKey: UPHDUFXIMWSSFT-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.58, ALogP 3.42, HBA 9, HBD 2, PSA 99.53, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3ccc4ccccc43)CC2)cc1
InChIKey: WLWPYQLTNYBQBG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 319.45, ALogP 3.85, HBA 3, HBD 0, PSA 11.41, QED 0.71
Compound (SMILES): Cc1cc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c[nH]1
InChIKey: JDFATUNMJYTOGA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inverse agonist activity at C-terminal His-tagged RORgammat LBD (265 to 507 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as N-terminal biotinylated SRC1 box2 coactivator peptide recruitment by TR-FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.84, ALogP 6.59, HBA 4, HBD 2, PSA 88.35, QED 0.33
Compound (SMILES): NC(=S)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MDRXXGMJEJFONZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.49, ALogP 2.72, HBA 3, HBD 2, PSA 58.36, QED 0.81
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2C)n1
InChIKey: ITBVWHCXAKEDFM-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 in human U2SO cells assessed as reduction in CXCL10-induced beta-arrestin recruitment by TANGO assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 506.56, ALogP 3.44, HBA 9, HBD 0, PSA 92.93, QED 0.52
Compound (SMILES): N#Cc1cccnc1N1CCN(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QYSQVRCEVBDIDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5-HT3 receptor in guinea-pig ileum assessed as inhibition of 5HT-induced contraction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.4, ALogP 3.2, HBA 6, HBD 0, PSA 49.64, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](C[C@H]1COc2c(Cl)cccc21)B(O)O
InChIKey: NVIDCSSIOTZCLS-BBRMVZONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human A549 cells using Suc-LLVY-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.62
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: DZHAARXFORRSFU-WOGDNCAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Cn1cc(-c2nc(C(=O)Nc3cnn(C4CCC4)c3)cs2)cn1
InChIKey: ACDBIJKZXKGOFW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as substrate phosphorylation using coumarin and fluorescein-labeled peptide as substrate incubated for 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 328.4, ALogP 2.72, HBA 7, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21
InChIKey: RFOHHTZHDHDNPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 554.55, ALogP 5.41, HBA 6, HBD 1, PSA 98.5, QED 0.34
Compound (SMILES): CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN)[C@H](C2)O3)O[C@H](C)[C@H]1O.NC(CCC(=O)O)C(=O)O
InChIKey: SXASWTOXGYYPEN-RYLHAJFVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome using mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1037.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: QQYOZULVMVWDFQ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of ALK3 (unknown origin)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.52, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)N[C@H]3CC[C@](C)(O)CC3)c2)cc1F
InChIKey: PRKWSDOLROTYLX-KQUPGTECSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human recombinant ALK3 (198 to 525 residues) expressed in baculovirus-infected insect cells by ADP-Glo kinase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 440.56, ALogP 3.88, HBA 5, HBD 3, PSA 91.48, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1[nH]ncc1[N+](=O)[O-]
InChIKey: ACWYDLGURAYJKI-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 267.63, ALogP 1.62, HBA 5, HBD 2, PSA 113.81, QED 0.65
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2C(=O)Cc1ccc(F)cc1
InChIKey: VWTATHSAISDYLE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.29, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12
InChIKey: QUVIEDJGNUFDDH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of phosphorylation of eIF4E (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.55, ALogP 2.39, HBA 9, HBD 3, PSA 104.3, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: BQOHMXILIJCNFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.67, ALogP 4.55, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccccc21
InChIKey: LLGVAOSWKFVQJH-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.83, ALogP 3.67, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: UWLURVWZRQXQEM-AUUYWEPGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 3, PSA 116.14, QED 0.42
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: TWVAPIQWRDSZTL-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) using Mes-DArg-Pro-Arg-AMC as substrate
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 651.79, ALogP 3.62, HBA 8, HBD 3, PSA 164.35, QED 0.22
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]n3)cc2[C@H](Nc2ccc(C#N)cc2)C[C@@H]1C
InChIKey: DFHREBKXJWXHKG-LHSJRXKWSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BDR2-BD1 (unknown origin) by TR-FRET assay
Measurement: Kd = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 371.44, ALogP 4.25, HBA 4, HBD 2, PSA 84.81, QED 0.72
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C(c1ccccc1)c1ccccc1
InChIKey: UTHHJLULUIPSCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 356.44, ALogP 5.33, HBA 1, HBD 2, PSA 27.82, QED 0.51
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: WSTWBRPVKJXEBR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) assessed as reduction in substrate methylation using histone H3 and SAM as substrate measured after 15 to 60 mins by microfluidic capillary electrophoresis analysis
Measurement: Ki = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 488.63, ALogP 3.82, HBA 9, HBD 2, PSA 101.08, QED 0.51
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: HCPZGSLTHYYAJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor at 50 nM incubated for 1 hr by microbeta scintillation counter analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 454.47, ALogP 3.97, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Clc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VCMBCXHABJNEBE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCNCC4)cc3)NC2=O)ccc1O
InChIKey: JMMKVTXEDIDGGS-ATVHPVEESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.45, ALogP 1.75, HBA 7, HBD 4, PSA 98.22, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UFEKBPHSPFQBDC-CPIJZORTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)c1
InChIKey: AKTNRYFLMYWXLM-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition Assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 5.27, HBA 4, HBD 2, PSA 60.05, QED 0.42
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)c1c(cc(OC)c(O)c1O)C2=O
InChIKey: KTTMOEJRXVCSJJ-IZZDOVSWSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human constitutive proteasome subunit beta type-1 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.4, ALogP 3.73, HBA 6, HBD 2, PSA 96.72, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: VRHMZZOLTHXZAU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 2.85, HBA 9, HBD 3, PSA 115.21, QED 0.44
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCC(C)(C)NC4=O
InChIKey: HVIJVFYUUAELBN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 6.58 nM (pChEMBL 8.180000305175781)
Descriptors: MW 411.44, ALogP 2.56, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): O=C(CCCCNC(=S)Nc1ccc(/C=C/C(=O)c2cccnc2)cc1)NO
InChIKey: WQQARPCGCBPUTK-DHZHZOJOSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 using N-Cbz-Glu(gamma-p-nitrophenylester) as substrate measured for 10 mins by absorbance based microplate reader analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 398.49, ALogP 2.94, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: OETOLISJTPMUFM-VQIMIIECSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to human partial length TEC (L341 to D620 residues ) expressed in bacterial expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.93, ALogP 3.73, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): C[C@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: UWLURVWZRQXQEM-LIRRHRJNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 3, PSA 116.14, QED 0.42
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c3ccccc3n2)cc1OC
InChIKey: FCZGIOFAHFVDOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 69260 nM (pChEMBL 4.159999847412109)
Descriptors: MW 516.58, ALogP 4.31, HBA 7, HBD 2, PSA 125.54, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1
InChIKey: NQBBGPWFKFVWGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using NAD+ as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 461.47, ALogP 3.16, HBA 7, HBD 2, PSA 125.76, QED 0.37
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: NOENGAAEMPUVMU-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in SDF-1alpha stimulated human whole blood assessed as reduction in phospho-AKT kinase activity preincubated for 1 hr followed by SDF-1alpha stimulation and measured after 2 mins by flow cytometric analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 544.53, ALogP 3.13, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): Clc1ccccc1Cc1nnc(Cc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: UNSIKZVSFFLQCJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): CCCCCCNNC(=O)c1cccc(NCc2ccccc2)c1
InChIKey: AMGYYKOEOSUCFG-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.46, ALogP 4.11, HBA 3, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: IMOBCXVGUHFSAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to S1PR3 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 492.6, ALogP 6.39, HBA 5, HBD 1, PSA 66.93, QED 0.37
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: QPPWYYZDLRQBMA-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from N-terminal 3HA-tagged human CB2 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): CN(CCCNC(=O)c1ccco1)Cc1ccccc1
InChIKey: DJHZRLIPHWOFEC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.53, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(Nc3ccccc3)n2)cc1
InChIKey: LRPWMUHPKBCYBY-JFLMPSFJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 499.56, ALogP 3.93, HBA 9, HBD 5, PSA 163.07, QED 0.16
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#Cc3ccccc3)ccc21)c1ccccc1
InChIKey: SLOVXFKSVLEKEA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 2.47, HBA 4, HBD 2, PSA 83.96, QED 0.41
Compound (SMILES): C[C@@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C1
InChIKey: INDDKWKJTWMRQK-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.63, ALogP 4.3, HBA 7, HBD 3, PSA 121.93, QED 0.32
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: QSRRNUBIKNVQHO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of C-terminal His6-tagged BRD3 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 555.65, ALogP 7.62, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIKey: GZJBVAQVFHTCAD-VAWYXSNFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 352.42, ALogP 3.3, HBA 4, HBD 2, PSA 89.26, QED 0.54
Compound (SMILES): Cc1c(CO)ncnc1N1CCN(C(=O)[C@H](CNC(C)C)c2ccc(Cl)cc2)CC1
InChIKey: SIXTXNYBKUMTCG-LJQANCHMSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.97, ALogP 2.36, HBA 6, HBD 2, PSA 81.59, QED 0.7
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)C4)n2n1)C1CC1
InChIKey: DVLBRDUTBJVBQN-DRCDNIGYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 5759 nM (pChEMBL 5.239999771118164)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1ccc(Cl)cc1N3
InChIKey: OPYKRPJXSJBBEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): Cn1ccnc1SC(C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)C(F)(F)F
InChIKey: PKQDOPXTFZYKSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2519 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.53, ALogP 3.48, HBA 6, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1
InChIKey: LEBSTCDZKUSVOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by KINOMEscan assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.94, HBA 7, HBD 2, PSA 111.61, QED 0.53
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2[C@@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: YHMDHAMZFMNMTF-ROUUACIJSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(N4CCN(C)CC4)cc3)c2n1
InChIKey: QXMJRJYFRKDBBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 418.48, ALogP 3.59, HBA 6, HBD 1, PSA 70.17, QED 0.55
Compound (SMILES): CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: JANQPHRPUAYQTA-POHAHGRESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.34, ALogP 2.39, HBA 5, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): COc1ccc2c(c1)/C(=N\Nc1nnc3n1N=C(c1ccccc1)CS3)C(=O)N2
InChIKey: SLAPIUVWEXPJFW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 405.44, ALogP 2.41, HBA 9, HBD 2, PSA 105.79, QED 0.65
Compound (SMILES): COc1ccc2[nH]cc(Cc3nnc(Cc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c2c1
InChIKey: FWYGJAUWVCVBHP-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.52, ALogP 5.32, HBA 5, HBD 2, PSA 84.41, QED 0.29
Compound (SMILES): O=C(/C=C/C=C/c1csc(Br)n1)NO
InChIKey: IYHAVTYWOVUBNO-ZPUQHVIOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 275.13, ALogP 1.98, HBA 4, HBD 2, PSA 62.22, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: SGRQFHRGTVOPPV-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 522.63, ALogP 2.81, HBA 8, HBD 2, PSA 139.76, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCN(Cc4ccc(/C=C/C(=O)NO)cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: DRZGMVJAYULHIP-OUKQBFOZSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 637.79, ALogP 4.56, HBA 10, HBD 3, PSA 115.32, QED 0.12
Compound (SMILES): COc1cccc(C(=O)[C@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)c1
InChIKey: IAGJTVXIRNIAKP-DTKTUBKVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 529.68, ALogP 5.2, HBA 6, HBD 0, PSA 57.23, QED 0.46
Compound (SMILES): Cc1ccc2c(c1C)OC1C(CC(=O)O)=CC=CC1C2=O
InChIKey: CRAPEBCUYSHAFV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: F1M391
Assay: Binding affinity to rat STING assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 284.31, ALogP 2.83, HBA 3, HBD 1, PSA 63.6, QED 0.91
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2onc3ccc(C(=O)O)cc23)cc1
InChIKey: DCVWUJNAMCOITL-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.34, ALogP 3.79, HBA 4, HBD 2, PSA 92.43, QED 0.76
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: DSDJVLCPSFWWLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.54, ALogP 3.53, HBA 5, HBD 2, PSA 111.38, QED 0.44
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: DOGMPVMOPMMAPD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) expressed in Baculovirus infected Sf9 cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 485.52, ALogP 3.29, HBA 9, HBD 3, PSA 136.08, QED 0.23
Compound (SMILES): C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VWVDKFKCFKUUJB-OWYCYUENSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from KOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 501.59, ALogP 1.43, HBA 4, HBD 4, PSA 123.4, QED 0.43
Compound (SMILES): COc1cccc([SeH])c1
InChIKey: UFLZHIFSSPRTHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 187.1
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: CIPXFTLGPVQJKN-HUUCEWRRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Time dependent inhibition of CYP1A2 in pooled human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.44, ALogP 3.21, HBA 4, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: UBOFQOGNZXZZPE-HUBRGWSESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human full length recombinant GST-tagged PRMT4 (2 to 608 residues) using histone H3 as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 636.67, ALogP 0.78, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)n[nH]1
InChIKey: WNSMPEBHTSITSG-LLVKDONJSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 305.38, ALogP 1.21, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4Cl)s3)cc2)CC1
InChIKey: ICKZVMJSCGSEBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.96, ALogP 4.11, HBA 7, HBD 2, PSA 74.49, QED 0.6
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCN(C)CC4)cc3)c2)CC1
InChIKey: BWNJPAGNUZNVNX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to S1PR3 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 617.77, ALogP 6.38, HBA 6, HBD 1, PSA 77.59, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CC(C)C)CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IDDVSLRYKLDACE-OXOGCWQMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells by Topcount beta counter analysis
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2969.59
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2nnc(C)c3cc(OC)c(OC)cc23)c1
InChIKey: QHTFECZVBNGIPH-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: Table 24: This Example illustrates that exemplary compounds of the present invention prevent KRas-mediated GTP nucleotide exchange mediated by SOS1 to inhibit KRas activity thereby inhibiting the generation of the downstream effector pERK. MKN1 cells (15,000/w) or H358 (30,000/w) were seeded in a black clear flat bottom 96-well cell culture plate (Corning, #3904) and incubated at 37° C. overnight. Assay day 1, cells were dosed with compounds of Formula (I) with a 10 μm starting concentration and serially diluted 3× for a total of 9 concentrations. The cells were incubated for approximately 0.5-1 hour with the compounds solubilized in DMSO at 37° C. Cells were immediately fixed by adding 50 μL of 4% formaldehyde to all wells in a fume hood and the plates were incubated for 20 minutes at room temperature. The formaldehyde was discarded from the plates and 150 μL of ice-cold methanol was added to permeabilize the cells for 10 minutes at −20° C. The methanol was discarded from each of the plates and any liquid remaining in the plate by tapping the plate against paper towels. Cells were then blocked with 150 μL of Odyssey blocking buffer (LI-COR Biosciences #927-50010) using 0.05% Tween for 1 hour at room temperature on a shaker. The blocking buffer was discarded and 50 μL of primary antibodies pERK (cell signaling Technology #9101L; Rabbit, 1:500) and GapDH (Millipore #MAB34; Mouse, 1:5000) diluted in Odyssey blocking buffer was added. The plates were incubated overnight at 4° C. on a shaker. On Assay Day 2, the primary antibody solution was removed. Each plate was washed 3× times with 150 μL of 1×PBST (PBS+0.1% Tween 20) and incubated with 50 μL of secondary antibodies: Anti-Rabbit (LI-COR Biosciences #926-32211) and Anti-Mouse (LI-COR Biosciences #68070) at 1:800 dilution in Odyssey blocking buffer with Tween at room temperature on a shaker for 2 hours (protected from light). The secondary antibody solution as removed and each plate was washed with PBST 3× times. Any liquid remaining was discarded and the plate was imaged using the Licor Odyssey machine according to the manufacturer's instruction, using a set focus length at 3 mm and both 800 nm and 700 nm filters. The GAPDH normalized scan values for each well were divided by the average of vehicle wells to get the % of pERK inhibition. The IC50 values were then calculated with the Graph pad Prism software.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37