lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CQKYEALUPHGVAA-AFYMLCFISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1486.75
Compound (SMILES): Cc1cc(C)n(-c2cc(C)c(Nc3ccc(F)c(Cl)c3)nn2)n1
InChIKey: XIXDCZSXBCBMFJ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: YVKNPFPWGSFEEY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 506.58, ALogP 3.24, HBA 7, HBD 2, PSA 107.53, QED 0.62
Compound (SMILES): C[C@@H](NC(=O)c1nnc2n1CCN(C(=O)Nc1ccc(F)c(F)c1)C2)C(F)(F)F
InChIKey: YCBVCXNUNCODEX-MRVPVSSYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 day by qPCR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.33, ALogP 2.28, HBA 5, HBD 2, PSA 92.15, QED 0.75
Compound (SMILES): COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccn2)cc2c1OCO2
InChIKey: INVAHXWVBPONKY-GOTSBHOMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 487.56, ALogP 3.35, HBA 6, HBD 0, PSA 81.2, QED 0.53
Compound (SMILES): CC(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(C(F)(F)c4nncn4C)COC3)c1)C2=O)N1CC[C@H](F)C1
InChIKey: VRJFJSBXAFNFHP-CVMIBEPCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 579.54, ALogP 5.16, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)c2ccccc2C1(C)C
InChIKey: SNONXYDRRUWHAM-UHFFFAOYSA-O
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 821.17, ALogP 8.23, HBA 6, HBD 5, PSA 153.77, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(=O)OC
InChIKey: VVTYSSXYZWDBGL-MCCLBDCCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.24, ALogP 3.71, HBA 3, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): COc1cc(C2(C(=O)NCCCn3cncc3C)CCCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: XLLHLQJDPCZKPI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.66, ALogP 4.6, HBA 7, HBD 2, PSA 104.29, QED 0.33
Compound (SMILES): CCc1cc(C#N)cc2c(/C=N/NC(=N)NCCc3cccnc3)c[nH]c12
InChIKey: IXVWWQZWOYJKFK-LGJNPRDNSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 359.44, ALogP 2.69, HBA 4, HBD 4, PSA 112.74, QED 0.31
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(C#N)cc3)c2c1
InChIKey: FYZWGIYSEROFSK-LGJNPRDNSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 374.45, ALogP 3.05, HBA 4, HBD 4, PSA 109.08, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(C(F)(F)F)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: QTQJXOCJIFAYFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.42, ALogP 3.65, HBA 5, HBD 2, PSA 70.15, QED 0.82
Compound (SMILES): O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: FBYAUALUCDPPBY-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: In Vitro hGGPPS Inhibition Assay: The assay was based on a literature procedure (Kavanagh, et al. J. Biol. Chem., 2006, 281, 22004-22012) with minor modifications. All assays were run in triplicate using recombinant human GGPPS (80 ng), FPP (10 μM), IPP (8.3 μM; 3H-IPP, 40 mCi/mmoL) in a final volume of 100 μL buffer containing 50 mM Tris pH 7.7, 2 mM MgCl2, 1 mM TCEP, 5 μg/mL BSA and 0.2% (w/v) Tween 20. The enzyme and test compound were pre-incubated in the assay buffer in a volume of 80 μL at 37° C. for 10 mins. Afterwards, the substrates (FPP, IPP) were added to start the reaction, which also bring the compound, substrate, and buffer contents to the desired final concentrations as indicated above. The assay mixture was then incubated at 37° C. for 15 mins (Note: the incubation time is based from the curve determined each time a new batch of enzyme is produced). Assays were terminated by the addition of 200 μL of HCl/MeOH (1:4) and incubated for 10 min at 37° C. The mixture was then extracted with 700 μL of petroleum ether, dried through a plug of anhydrous Mg2SO4 and 300 μL of the dried ligroin phase was combined with 8 mL of scintillation cocktail. Finally, the radioactivity was counted using a Beckman Coulter LS6500 liquid scintillation counter.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 588.4, ALogP 4.68, HBA 7, HBD 6, PSA 181.97, QED 0.17
Compound (SMILES): C#CCCCCCCCCCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21.N
InChIKey: GFNGSYJECABJHR-ZMBIFBSDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect microsome using (3-[2-(N,N-dimethyl-N-methylammonium)-ethyl]-7-methoxy-4-methylcoumarin iodide as a substrate incubated for 30 mins followed by addition of NADPH regenerating system measured immediately by fluorescence based analysis
Measurement: IC50 = 84900 nM (pChEMBL 4.070000171661377)
Descriptors: MW 493.59, ALogP 5.29, HBA 8, HBD 2, PSA 125.38, QED 0.15
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: RKCXKVATSZRKFH-SPIQOUAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins in presence of 3-isobutyl-1-methylxanthine followed by forskolin and compound addition by competitive PKA binding assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1138.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc(-c5ccncc5)cc4)n3)cc1)CC2
InChIKey: IJGIQGNHDYQIKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 697.8, ALogP 6.28, HBA 11, HBD 1, PSA 125.75, QED 0.16
Compound (SMILES): CS(=O)(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: OXBCXSMZVJAPIE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.6, ALogP 0.89, HBA 7, HBD 1, PSA 122.32, QED 0.56
Compound (SMILES): CCCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
InChIKey: PKQCAZLGEGUDLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 303.83, ALogP 4.91, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Cc1cc(C)nc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: HKCIOQUIPRNXTN-AWEZNQCLSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.48, ALogP 3.93, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): O=S(=O)(CCO)Nc1cc(N2CCC3(CC2)CC3)c2c(Nc3cccc(OCCC(F)(F)F)c3)ncnc2c1
InChIKey: MEDLGLJSGNQAGB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 565.62, ALogP 4.82, HBA 8, HBD 3, PSA 116.68, QED 0.32
Compound (SMILES): COc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: YACQXYBWOZEEBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 242.24, ALogP 1.32, HBA 4, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LTZUGADQZLMVNO-PPELRANPSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 3545.27
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NCCc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: JQDZBUUIBWIGKU-NAQJMGRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Macaca mulatta
UniProt: P61813
Assay: Displacement of [125I]1-alpha from recombinant rhesus macaque CCR5 expressed in Chem-1 cells by competitive radioligand binding assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 900.13, ALogP 4.26, HBA 11, HBD 5, PSA 197.91, QED 0.08
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)N(C)Cc3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: AQXJZUGWKCYJJS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 556.71, ALogP 4.47, HBA 5, HBD 1, PSA 86.09, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(Cl)ccc2F)nc(-c2coc(C)n2)n1
InChIKey: NJGZWTMMPFTMCP-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 13770 nM (pChEMBL 4.860000133514404)
Descriptors: MW 318.74, ALogP 4.28, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2CCN(C3CCC(C)(C)CC3)CC2=O)C2(CCCC2)C1
InChIKey: OPCBYDXNWVQVDU-TUHVGIAZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 515.66, ALogP 4.21, HBA 4, HBD 1, PSA 64.09, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C3CC3)ncnc12
InChIKey: FCEQUDNIPHGNIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 255.35, ALogP 3.73, HBA 4, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1)c1cccnn1
InChIKey: IZRQEOAPAXBUSZ-JXMROGBWSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 3.81, HBA 5, HBD 1, PSA 98.02, QED 0.43
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N3CCOCC3)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: WGCKUDGWLLGKES-HSGLFRJESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 577.77, ALogP 4.58, HBA 6, HBD 1, PSA 92.08, QED 0.52
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1c1ccccc1
InChIKey: ZYYUUTGWESEMBO-YNCMPUGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.48, ALogP 6.08, HBA 2, HBD 2, PSA 56.33, QED 0.37
Compound (SMILES): CC(C)N(C)C(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1
InChIKey: KGUJKZJYMJQXAQ-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 529.68, ALogP 4.54, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2)C(=O)OC
InChIKey: AEEHNIODOCKKPJ-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 515.57, ALogP 3.57, HBA 8, HBD 3, PSA 136.82, QED 0.31
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3cncnc3)nn2)[C@H]1O
InChIKey: LTXSXUHZKARCKV-FURTUFADSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 679.53, ALogP 1.26, HBA 15, HBD 3, PSA 175.58, QED 0.24
Compound (SMILES): CN(Cc1ccoc1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: OVVSNZMGYXBQCP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.58, ALogP 3.75, HBA 6, HBD 1, PSA 91.81, QED 0.61
Compound (SMILES): COc1ccc(-n2ccnc2SCC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: LCPISQNHPQEYSG-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.32, ALogP 4.37, HBA 5, HBD 1, PSA 56.15, QED 0.6
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCOC(C(F)(F)F)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: GIGMKGXOBLISCA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 548.61, ALogP 4.06, HBA 8, HBD 3, PSA 102.85, QED 0.48
Compound (SMILES): O=C(NCc1ccc(=O)[nH]c1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: HGQCZNHTCNFRGX-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.48, ALogP 4.83, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
InChIKey: SXOAHIZWCZOILH-HNNXBMFYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 543.49, ALogP 5.55, HBA 5, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12
InChIKey: SDBDWFGOZRAMHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 559.47, ALogP 5.74, HBA 7, HBD 3, PSA 114.41, QED 0.09
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccncc2=O)C2(CCCC2)C1
InChIKey: SIRURBCLDOHPJN-IKJXHCRLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.43, ALogP 2.36, HBA 5, HBD 1, PSA 75.43, QED 0.84
Compound (SMILES): CS(C)(=O)=Nc1cn(CC2(O)CCN(C(=O)N3CCOC[C@H]3c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: CEILMIJJZOQXDX-LUWJBUJKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 618.8, ALogP 5.07, HBA 7, HBD 1, PSA 104.44, QED 0.43
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: UMPZATOLIHWYKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 395.39, ALogP 2.14, HBA 7, HBD 4, PSA 117.85, QED 0.59
Compound (SMILES): O=C(NCCNS(=O)(=O)c1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)s1)Nc1ccc(Cl)cc1
InChIKey: LHKQBDFPXNUEHD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 618.05, ALogP 5.78, HBA 9, HBD 3, PSA 182.81, QED 0.11
Compound (SMILES): Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc3n(CC3CC3)c2c1
InChIKey: QHQMLILXQSMAFE-IYBDPMFKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 (1 to 477 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 500.6, ALogP 4.82, HBA 6, HBD 1, PSA 103.59, QED 0.42
Compound (SMILES): CCC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: NMLBDMGESZRQPN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.51, ALogP 4.86, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(C)c3o2)N1
InChIKey: IOPTZTLTUXNLMI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 516.95, ALogP 4.91, HBA 8, HBD 4, PSA 141.74, QED 0.29
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCOC[C@@H]1CO
InChIKey: OEPSIIGGXBHHAW-MPGHIAIKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 444.45, ALogP 3.97, HBA 3, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): [2H]C([2H])(F)C([2H])([2H])N1CCN(C(=O)CN2CCN(c3ccc4nc(CC)c(N(C)c5nc(-c6ccc(F)cc6)c(C#N)s5)n4c3)CC2)CC1
InChIKey: QZCQNQPPHORUGN-MKQHWYKPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX lysoPLD (unknown origin) using 18:1 LPC as substrate assessed as reduction in choline release by HVA fluorescence based analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 633.77, ALogP 4.03, HBA 10, HBD 0, PSA 87.25, QED 0.27
Compound (SMILES): Cc1cccc(C)c1Oc1cccc(-c2c(C)nnn2C2CCNCC2)n1
InChIKey: IJBYORQIDMBCTD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.47, ALogP 3.98, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: MXZDXTLOPCKRMV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 389.5, ALogP 3.96, HBA 4, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CC(C)c1ccc(CC(=O)N2CCN(c3cnc(Cl)cn3)CC2)cc1
InChIKey: ZABUHCOUTMKPGC-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 358.87, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): CN(C)CCNC(=O)C1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccc1Cl
InChIKey: HLVDIJRVCDSTPB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 506.99, ALogP 3.5, HBA 8, HBD 3, PSA 111.86, QED 0.47
Compound (SMILES): C[C@@H](CN1CCC(N2C(=O)Cc3ccccc32)CC1)NC(=O)c1ccc(F)cc1
InChIKey: AHUJOJNGLZJEAQ-INIZCTEOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.48, ALogP 3, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): N#Cc1ccc2c(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c[nH]c2c1
InChIKey: KMPRFFQYOJCXIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 587.81, ALogP 7.06, HBA 5, HBD 1, PSA 66.37, QED 0.14
Compound (SMILES): Cc1ccnn1CCCOc1cc(N2C3COCC2C3)ncn1
InChIKey: VARJLABYPSISMU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.38, ALogP 1.43, HBA 7, HBD 0, PSA 65.3, QED 0.75
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnsn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: OXMOTMRUCJLREW-JRJMFNQJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 625.41, ALogP -0.98, HBA 18, HBD 5, PSA 274.81, QED 0.22
Compound (SMILES): CC[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1C(=O)C1CC1
InChIKey: FZWPUFVVEGJNEV-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 24.06 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.52, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.61
Compound (SMILES): O=C(C(CO)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: VDBOYNCDOOAEQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.52, ALogP 1.38, HBA 6, HBD 1, PSA 96.38, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCc2cccc(/N=N/c3ccccc3)c2)nn(CCCCCO)c1-c1ccccc1
InChIKey: DUELVICGGFDKTP-QNEJGDQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 481.6, ALogP 6.37, HBA 6, HBD 2, PSA 91.87, QED 0.19
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: ULXUXJDDHMJRSZ-LALUYCJQSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 504.53, ALogP 2.68, HBA 11, HBD 3, PSA 138.16, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1.Cl.Cl
InChIKey: VJGZNBYDSDEOED-FAVHNTAZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): CCc1c(C(=O)Nc2cccc(CCC(=O)NO)c2)[nH]c(C)c1C(C)=O
InChIKey: JZECKTZTLWIBPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 domain 1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.41, ALogP 2.78, HBA 4, HBD 4, PSA 111.29, QED 0.35
Compound (SMILES): COc1cccc(C)c1-c1ccc(C(=O)O)s1
InChIKey: FTWRUYITLBPDPP-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 461000 nM (pChEMBL 3.3399999141693115)
Descriptors: MW 248.3, ALogP 3.43, HBA 3, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)[C@H](CC3CCC3)NC(=O)C(F)(F)F)C[C@@H]21
InChIKey: ULEIWGQRBVSCTG-QQCJEOGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) assay. The SARS-CoV-2 3CLpro assay measures the activity of full-length SARS-CoV-2 3CL protease to cleave a synthetic fluorogenic substrate peptide with the following sequence: Dabcyl-KTSAVLQ-SGFRKME-Edans modelled on a consensus peptide (V. Grum-Tokars et al. Evaluating the 3C-like protease activity of SARS-coronavirus: recommendations for standardized assays for drug discovery. Virus Research 133 (2008) 63-73). The fluorescence of the cleaved Edans peptide (excitation 340 nm/emission 490 nm) is measured using a fluorescence intensity protocol on a Flexstation reader (Molecular Devices). The fluorescent signal is reduced in the present of PF-835231, a potent inhibitor of SARS-CoV-2 3CLpro. The assay reaction buffer contained 20 mM Tris-HCl (pH 7.3), 100 nM NaCl, 1 mM EDTA and 25 μM peptide substrate. Enzyme reactions were initiated with the addition of 15 nM SARS-CoV-2 3CL protease and allowed to proceed for 60 minutes at 23° C. Percent inhibition or activity was calculated based on control wells containing no compound (0% inhibition/100% activity) and a control compound (100% inhibition/0% activity). IC50 values were generated using a four-parameter fit model using ABASE software (IDBS). Ki values were fit to the Morrison equation with the enzyme concentration parameter fixed to 15 nM, the Km parameter fixed to 14 μM and the substrate concentration parameter fixed to 25 μM using ABASE software (IDBS).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.55, ALogP 1.24, HBA 5, HBD 3, PSA 131.4, QED 0.45
Compound (SMILES): N=C(N)Nc1ccc2c(c1)C(NCC(=O)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O)CCO2
InChIKey: BQCHVWPFKPELEG-LYKKTTPLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 523.38, ALogP 1.71, HBA 6, HBD 7, PSA 178.66, QED 0.19
Compound (SMILES): O=C(CCCc1ccc(I)cc1)NCCCC[C@H](C(=O)O)n1cc(-c2ccccc2)nn1
InChIKey: ZZEZSXDCSQLAHR-JOCHJYFZSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.41, ALogP 4.48, HBA 5, HBD 2, PSA 97.11, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@H](c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TXMZNQVSNBLMMB-NRFANRHFSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3C)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: YQFSGTZNXVWBJU-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 890.09 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.68, ALogP 6.25, HBA 10, HBD 0, PSA 90.15, QED 0.14
Compound (SMILES): CC/C(=C(\c1ccccc1)c1cccc(OCCN(CC)CC)c1)c1ccccc1
InChIKey: MNMCSDNWATVEDW-DQSJHHFOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 399.58, ALogP 6.78, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(-c2nnn(-c3ccc(CCN4CCc5cc(-n6ccnc6)ccc5C4)cc3)n2)cc1OC
InChIKey: NHXOEDKYWHRXHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using IPA as substrate preincubated for 10 mins followed by NADPH generating system addition and measured after 20 mins
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 694.75, ALogP 5.49, HBA 12, HBD 1, PSA 142.43, QED 0.2
Compound (SMILES): COc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: XIWVEZNCIIVZQH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 556.63, ALogP 5.47, HBA 9, HBD 4, PSA 144.32, QED 0.24
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC[C@H](C#N)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZDSSUWRIMDGIND-PUAOIOHZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 562.52, ALogP 5.32, HBA 6, HBD 0, PSA 78.05, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: HQRZXNJNYHNOEE-ZYADHFCISA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 793.93, ALogP 1.43, HBA 10, HBD 5, PSA 219.74, QED 0.18
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3ncoc3-c3ccccc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: JGZZCVDFNAPRQB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.69, ALogP 4.71, HBA 7, HBD 1, PSA 108.88, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: IUZSQRCYVHTUIO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 527.69, ALogP 3.36, HBA 7, HBD 3, PSA 114.87, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cc1
InChIKey: DVYVKBNDOSWBKV-GMCHKSTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 557.7, ALogP 3.68, HBA 7, HBD 2, PSA 99.93, QED 0.5
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CCN(C)C)cc3)nc12
InChIKey: ZNPPPHUEIZXBKY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 378.52, ALogP 3.51, HBA 6, HBD 2, PSA 79.96, QED 0.55
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: CWFNRZMWYGETMQ-OAHLLOKOSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 485.51, ALogP 3.52, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)O
InChIKey: XTFBNGGIYJMMHB-PYLCHZJMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 807.95, ALogP -3.23, HBA 11, HBD 12, PSA 340.36, QED 0.03
Compound (SMILES): CCc1c(C(=O)Nc2cccc(/C=C/C(=O)NO)c2)[nH]c(C)c1C(C)=O
InChIKey: GVORXNGLOKKWIC-CMDGGOBGSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 355.39, ALogP 2.86, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): COc1cc(N(C)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIKey: XBHXFVGPHHDRRI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.59, ALogP 3.82, HBA 7, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(C)cc1
InChIKey: AQMWVKRRQVYKRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 218.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.56, ALogP 5.08, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): O=C(CCS)Nc1ccc(C(=O)O)cc1
InChIKey: CHPBMGLEWJWPAR-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 225.27, ALogP 1.64, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccncn2)c1
InChIKey: GTXRSXLPYVGNBK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.41, ALogP 2.71, HBA 7, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CC(C)C[C@H](CO)NC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: KNHVVADTQVXVNJ-MKJPBZQASA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.52, ALogP 5.34, HBA 2, HBD 3, PSA 65.12, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: JIOHFMLATVOVFT-HAQNSBGRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.43, ALogP 3.82, HBA 3, HBD 2, PSA 79.03, QED 0.67