lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZFZKPWFNIIBZJD-XNIJJKJLSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition Enzyme In Vitro Assay: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.5 nM and 50 μM, respectively. Reactions were allowed to proceed for 30 minutes at room temperature before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 493.86, ALogP -0.15, HBA 11, HBD 5, PSA 203.14, QED 0.21
Compound (SMILES): O=C(CCl)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: ZENJHLKSCRYIBJ-IZZDOVSWSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 24 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.82, ALogP 1.37, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): C#CCN(C)CCCOc1cc(N(CCC)C(=O)c2cc(C(C)C)c(O)cc2O)ccc1Cl
InChIKey: AVCLEHHTUKHSTR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Mus musculus
UniProt: Q64133
Assay: Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C-labeled 5-hydroxytryptamine addition and measured after 20 mins by scintillation counter analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 473.01, ALogP 5.27, HBA 5, HBD 2, PSA 73.24, QED 0.34
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: NVIUJUFFEDBAHI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 4601 nM (pChEMBL 5.340000152587891)
Descriptors: MW 366.39, ALogP 5.05, HBA 4, HBD 0, PSA 44.1, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCNC2)cc1
InChIKey: ANWSPADNYQYLRB-IEZKXTBUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 503.67, ALogP 2.04, HBA 6, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)CCCCCC3)C1
InChIKey: BUXIIMOXKODZTE-FYZYNONXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 18.72 nM (pChEMBL 7.730000019073486)
Descriptors: MW 456.59, ALogP 4.24, HBA 6, HBD 2, PSA 97.03, QED 0.61
Compound (SMILES): COC(=O)c1cc(=O)n2nc(N)c(/N=N/c3ccc(O)cc3)c2[nH]1
InChIKey: AGHWUXBXYDBENP-ISLYRVAYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 67530 nM (pChEMBL 4.170000076293945)
Descriptors: MW 328.29, ALogP 1.51, HBA 9, HBD 3, PSA 147.43, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCN(c2ccc(S(N)(=O)=O)cn2)C1
InChIKey: LKDHHNQNIRYCTL-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.45, ALogP 1.14, HBA 6, HBD 3, PSA 126.65, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)NCCc1ccc2cc[nH]c2c1
InChIKey: WWJTVKGKEVVYDH-VZVHPENPSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 513.68, ALogP 2.08, HBA 5, HBD 5, PSA 140.55, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3nc4cc(Cl)ccc4[nH]3)CC2)cn1
InChIKey: PDBRLZCRATYPKI-UHFFFAOYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.84, ALogP 2.22, HBA 5, HBD 1, PSA 91.42, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: HZDOHYKYGNRPGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): NC1(c2ccc(-c3nc(N4CC[C@@H]4C(F)(F)F)nc4c3CCC4(F)F)cc2)COC1
InChIKey: AMRGISYBQNOYDB-CQSZACIVSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.39, ALogP 3.51, HBA 5, HBD 1, PSA 64.27, QED 0.76
Compound (SMILES): CC(F)(F)C(=O)NC1CN(C2=C(Cl)C(=O)c3ncccc3C2=O)C1
InChIKey: TXUNBKRIGDLXFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 355.73, ALogP 1.37, HBA 5, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(CC)cccc1CC
InChIKey: CGMLAZCSIUYTBW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 279.34, ALogP 2.92, HBA 4, HBD 1, PSA 64.63, QED 0.81
Compound (SMILES): CN(C)CCCOc1ccc(CNc2cccc(Oc3ccccc3)c2)cc1
InChIKey: SAYPWTDLPZJXRY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 376.5, ALogP 5.42, HBA 4, HBD 1, PSA 33.73, QED 0.48
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: QGNJMTPKSKWTBQ-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.36, ALogP 3.85, HBA 8, HBD 2, PSA 134.13, QED 0.36
Compound (SMILES): Cc1n[nH]c2ccc(O[C@@H]3CCc4cc(C#N)ccc43)cc12
InChIKey: CSAMCNRSDAXVFM-GOSISDBHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.34, ALogP 3.81, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3cccc(CN)c3)c2)c(Cl)c1
InChIKey: AEFZBIMHEUWDHN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.36, ALogP 4.77, HBA 4, HBD 2, PSA 89.26, QED 0.59
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c(F)c1
InChIKey: VCBVQEYVZLCGJF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.43, ALogP 3.59, HBA 8, HBD 1, PSA 104.05, QED 0.45
Compound (SMILES): COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1N1CCN(c2ccccc2)CC1
InChIKey: XAIIYJUIUIVUKE-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residues) expressed in Escherichia coli Rosetta assessed as apparent inhibition constant using ATP as substrate incubated for 30 mins by Morrison plot analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.53, ALogP 2.2, HBA 8, HBD 2, PSA 113.68, QED 0.6
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(F)(F)F)c1
InChIKey: GUNIZYPJMBBQBU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 407.4, ALogP 5.34, HBA 3, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): Cc1c[nH]c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc12
InChIKey: PZZRENAZVFJVPG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 55.38 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.38, ALogP 3.79, HBA 6, HBD 2, PSA 84.04, QED 0.52
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cccc2ccccc12
InChIKey: RMOCJCMFWGWIHA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 450.36, ALogP 5.79, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)COC3)c(F)c2)c1
InChIKey: NKRVJUYNEGVFBB-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.33, ALogP 2.99, HBA 4, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(OC)c3)nc2C)ccc1OC
InChIKey: YJYZFXVVTBWQMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 4.35, HBA 7, HBD 1, PSA 97.83, QED 0.44
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc5c(c4)B(O)OC5)nn3)cc2o1
InChIKey: WHCLZRQHEBAUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 2599 nM (pChEMBL 5.579999923706055)
Descriptors: MW 375.15
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3cccn3c2=O)cc1
InChIKey: QEEAKJGHVJCSAN-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4sccc4C3)cc2)[C@H]1NC(C)=O
InChIKey: UXYAEZSYPWDPOF-ZWEKWIFMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 511.69, ALogP 4.26, HBA 6, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): c1cc2cc(n1)NCCOCCNc1ccn3ncc-2c3n1
InChIKey: RVIXRYHDRVNLRY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) expressed in insect cells using RBER-CHKtide as substrate assessed as inhibition of tyrosine autophosphorylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.33, ALogP 1.65, HBA 7, HBD 2, PSA 76.37, QED 0.66
Compound (SMILES): CC(C)c1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: KGPHGVIXRRIDDR-MJTLHZCXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.69, ALogP 6.61, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CN(CCN)Cc1cncc(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: FZJDQSAYFWASCA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 6362 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.33, ALogP 3.04, HBA 4, HBD 1, PSA 51.38, QED 0.89
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: QADWOQNBAWGKEG-QCUYGVNKSA-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 incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.44, ALogP -0.3, HBA 10, HBD 4, PSA 153.34, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3C(=O)c3ccccc3)cc2)cc1
InChIKey: LDJULNUAVAMRQL-PMERELPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 548.64, ALogP 5.02, HBA 5, HBD 3, PSA 113.76, QED 0.25
Compound (SMILES): O=C(Nc1nccc2ncn(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: QHJYBRUCZJSBPN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 525.27, ALogP 5, HBA 7, HBD 2, PSA 106.34, QED 0.38
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(C)c2F)s1
InChIKey: IQHKLDXUODXYNH-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 358.4, ALogP 3.62, HBA 6, HBD 1, PSA 77, QED 0.77
Compound (SMILES): Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2cc(C#N)ccc21
InChIKey: XFGAEPAEOOTMIR-UHFFFAOYSA-N
Target: Diacylglycerol kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P23743
Assay: Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 515.52, ALogP 4.51, HBA 7, HBD 0, PSA 95.41, QED 0.29
Compound (SMILES): Cc1cc(OCc2nnc(SC3CCNCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: JPNVZQCKXOPRQH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 535.7, ALogP 4.46, HBA 9, HBD 1, PSA 99, QED 0.35
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1C1CCCC1
InChIKey: MQTVRTKADRPRCF-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.73, ALogP 2.79, HBA 9, HBD 1, PSA 114.45, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)Nc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1
InChIKey: UTMDGFZKEHAVHF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 147.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.24, ALogP 3.87, HBA 7, HBD 4, PSA 133.9, QED 0.19
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1ccccc1
InChIKey: QDCZHRQYLSTDNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 50 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 3.16, HBA 7, HBD 1, PSA 89.77, QED 0.37
Compound (SMILES): COC1Cc2ccccc2C2(CCC(N(C)CC3CCCCC3)CC2)O1
InChIKey: MBRMOGQHSBUGKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to S1R (unknown origin)
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.54, ALogP 4.88, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): Cc1ccccc1Sc1c(C2CC2)c(=O)[nH]c(=O)n1COCc1ccccc1
InChIKey: ZIRDYUYFWISCJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 394.5, ALogP 4.05, HBA 5, HBD 1, PSA 64.09, QED 0.61
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CCCNC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: KGUGYILTYAGTLR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 445.53, ALogP 1.36, HBA 8, HBD 3, PSA 104.83, QED 0.4
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCOCCOCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: MWMMHTUCRBLFMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 869.89, ALogP 3.95, HBA 15, HBD 4, PSA 227.89, QED 0.07
Compound (SMILES): COC(=O)c1n[nH]c(N)n1
InChIKey: OSZNPKRMPBUQLB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.12, ALogP -0.83, HBA 5, HBD 2, PSA 93.89, QED 0.5
Compound (SMILES): O=C1C=C(SC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c2c(O)cccc21
InChIKey: OYZYBTJBPXQHRD-GAEMCWFSSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 368.36, ALogP -0.81, HBA 9, HBD 5, PSA 144.52, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(F)c(Cl)c2)cc1
InChIKey: VXQIPSMYCRFMCW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 437.86, ALogP 4.51, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cn1ccc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)cnc21
InChIKey: VBYNARRTFSPDAY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 446.56, ALogP 5.13, HBA 6, HBD 1, PSA 71.46, QED 0.42
Compound (SMILES): N#Cc1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: CGHRWONTUMYLMZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.58, ALogP 6.22, HBA 5, HBD 1, PSA 57.52, QED 0.38
Compound (SMILES): N#CC(C#N)=Cc1cccc2ccn(Cc3ccccc3)c12
InChIKey: NUSYWKMAHNYAIJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 283.33, ALogP 4.12, HBA 3, HBD 0, PSA 52.51, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1C[C@H](F)CN1Cc1ccc2oc(-c3cccc(F)c3)cc2c1
InChIKey: GQVNWTCXXSFTHG-IRXDYDNUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by luciferin based luminescence analysis
Measurement: IC50 = 4888 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.37, ALogP 3.64, HBA 3, HBD 1, PSA 59.47, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)c1
InChIKey: CXLKFIKCHUFPKF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A (1 to 403 residues) expressed in Escherichia coli using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 468.57, ALogP 3.95, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CC(=O)NCCNCc1ccc(-c2nc3ccc(-c4ccccc4)c(C)c3[nH]2)cc1
InChIKey: ASSQZIVXNSPRIF-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 398.51, ALogP 4.43, HBA 3, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCNCC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@@H](C)C(=O)N3C)cc1
InChIKey: TYMXZQXYPJYTEK-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of full length BRD4 (unknown origin) transfected in HEK293 cells incubated for 20 hrs measured by NanoBRET BRD4/Histone H3.3 interaction assay kit
Measurement: IC50 = 1734 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.65, ALogP 3.4, HBA 7, HBD 1, PSA 86.6, QED 0.58
Compound (SMILES): Cn1nc2cc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)[nH]c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
InChIKey: PBTFWRZKWTXEKX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 644.17, ALogP 7.49, HBA 7, HBD 2, PSA 97.96, QED 0.19
Compound (SMILES): COc1ccc(C2=Nn3c(N/N=C4\C(=O)Nc5ccc(F)cc54)nnc3SC2)cc1
InChIKey: CZWYEDGCSGHCHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFR-beta (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.43, ALogP 2.55, HBA 9, HBD 2, PSA 105.79, QED 0.63
Compound (SMILES): Fc1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: WRARVQFFTUSYTG-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 420.53, ALogP 6.09, HBA 4, HBD 1, PSA 33.73, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccccc4C(=O)NN)n3)cc2F)CC1
InChIKey: BBFOVFFAPNQASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.49, ALogP 2.6, HBA 8, HBD 4, PSA 111.44, QED 0.26
Compound (SMILES): CC(F)(F)C(=O)NCCC1CN(C2=C(Cl)C(=O)c3ncccc3C2=O)C1
InChIKey: BYHKKNJHHWHCQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 383.78, ALogP 2, HBA 5, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: FWVYIAMLXGSLBA-ACVSEINWSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 972.29, ALogP 6.63, HBA 11, HBD 5, PSA 206.27, QED 0.06
Compound (SMILES): COc1cc(C(=O)N(CC[C@H]2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC
InChIKey: JVRRRKAXHMGUHZ-JIKIWWBOSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to ACKR3 (unknown origin) by [125I] CXCL12 displacement assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.59, ALogP 4.88, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): Cc1[nH]nc(-c2ccccc2)c1-c1ccc(N2CCC3(CCOCC3)C2)cc1
InChIKey: GDLATBYQGNYBQC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.5, ALogP 5.06, HBA 3, HBD 1, PSA 41.15, QED 0.7
Compound (SMILES): COc1cccc(F)c1CCC1CN(C(=O)N2CC[C@@H]3OCC(=O)N[C@@H]3C2)C1
InChIKey: NAOKHFGTBXAYLH-AEFFLSMTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.44, ALogP 1.41, HBA 4, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2)c[nH]1
InChIKey: IARKTIIMKCSZKS-NDENLUEZSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 399.41, ALogP 3.75, HBA 4, HBD 2, PSA 102.83, QED 0.5
Compound (SMILES): CC1(C)CCN(Cc2ccc3nc(Cn4cc(-c5cc(Br)cc6[nH]ncc56)nn4)cn3c2)CC1
InChIKey: RXIOMUYKKTZDFQ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.45, ALogP 4.9, HBA 7, HBD 1, PSA 79.93, QED 0.36
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4ccncc4)nc3c2)cnc2c1NCCO2
InChIKey: IFCHRCFNUNXRNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 385.43, ALogP 3.53, HBA 8, HBD 3, PSA 110.87, QED 0.46
Compound (SMILES): Cn1nc(C(=O)NCCN2CCCCC2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: DIPUYKXKLNEZCY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 380.41, ALogP 3.32, HBA 4, HBD 1, PSA 50.16, QED 0.87
Compound (SMILES): COC(=O)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIKey: RIHNWDNOLJPNDK-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using 5'-ATTGTCA(m6A)CAGCAGA-FAM-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 418.37, ALogP 3.03, HBA 9, HBD 1, PSA 136.93, QED 0.23
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: FEZCHKAGMYXVNX-QVYJARAXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.26, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CC2(CC2)c2c(Cl)cccc21
InChIKey: PHAGKYRDZDKUQT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 257.74, ALogP 2.15, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCOC2)s1
InChIKey: KJTAWKCMNULOOS-LLVKDONJSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 447.9, ALogP 3.39, HBA 9, HBD 1, PSA 108.35, QED 0.57
Compound (SMILES): COCCN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: XSWACPNCFYQEES-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 assessed as inhibition constant by competition binding assay
Measurement: Ki = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 437.58, ALogP 4.1, HBA 5, HBD 0, PSA 45.25, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SSXXVUXAHDLVTH-KNJMJIDISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.66, ALogP 1.53, HBA 7, HBD 3, PSA 143.14, QED 0.39
Compound (SMILES): CC(C)Oc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: JUYJFJQHEXKNJO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 532.55, ALogP 4.63, HBA 9, HBD 0, PSA 87.3, QED 0.32
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(C)c1ccc2ncsc2c1
InChIKey: QMRCMLLPHWTUFS-SUHOFRIBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 565.99, ALogP 2.83, HBA 10, HBD 2, PSA 122.83, QED 0.34
Compound (SMILES): COC1CCN(c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIKey: NRQGRQPZOTWRKQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.59, ALogP 2.99, HBA 8, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)s1
InChIKey: CVFNFMAWZCXQJP-AETAKHFUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 505.94, ALogP 2.12, HBA 11, HBD 2, PSA 137.81, QED 0.48
Compound (SMILES): CC(C)n1ncc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3)nc21
InChIKey: KTTIVTMYJOLCPR-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 614.41, ALogP 4.4, HBA 8, HBD 6, PSA 199.79, QED 0.15
Compound (SMILES): COC(=O)Nc1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIKey: FMRMNZRKVYGKPF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.56, ALogP 5.42, HBA 6, HBD 2, PSA 91.97, QED 0.41
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CN)c5)cc4n3)cc2)CC1
InChIKey: KGWVOQVSHXVCHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.56, ALogP 5.31, HBA 5, HBD 2, PSA 67.07, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(O)n12
InChIKey: LDFJZWIJMDJOBU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.24, ALogP 1.96, HBA 5, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Nc1nc(NCCCNC(=S)NCCC(=O)O)nc(Nc2ccccc2Cl)n1)c1ccccc1
InChIKey: UMBQOZIRAIFTNR-JOCHJYFZSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 21530 nM (pChEMBL 4.670000076293945)
Descriptors: MW 615.16, ALogP 4.5, HBA 10, HBD 6, PSA 162.42, QED 0.09
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: LTWAXJLWLJHTPV-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.39, ALogP 4.27, HBA 3, HBD 3, PSA 66.15, QED 0.59
Compound (SMILES): C=CC(=O)NCc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: ABMUWUVXORMRPF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 481.64, ALogP 3.42, HBA 7, HBD 2, PSA 78.96, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: PEQOEXINFLDKTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 547.02, ALogP 3.8, HBA 9, HBD 4, PSA 138.91, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C)c(=O)n(C)c2)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: YSXBFJOHGPSQPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 437.52, ALogP 2.85, HBA 6, HBD 1, PSA 93.93, QED 0.52
Compound (SMILES): CCCCOc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFCOFTLHQOGHBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 604.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 556.67, ALogP 3.24, HBA 7, HBD 3, PSA 161.89, QED 0.32
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NC(CO)(CO)CO)C4)cc1F)(C3)C2
InChIKey: AQLBABMQVSJYMY-GXHZWTQJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 560.71, ALogP 2.74, HBA 6, HBD 6, PSA 134.16, QED 0.28
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCCC3(F)F)cn2)c1
InChIKey: KRBLDXPHKCNGET-GOSISDBHSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: In Vitro DGAT2 Assay and Determination of IC50 Values for DGAT2 Inhibitors: For determination of IC50 values, the reactions were carried out in 384-well white polypropylene plates (Nunc) in a total volume of 20 μL. To 1 μL of compounds dissolved in 100% DMSO and spotted at the bottom of each well, 5 μL of 0.04% bovine serum albumin (BSA) (fatty acid free, Sigma Aldrich) was added and the mixture was incubated at room temperature for 15 minutes. hDGAT2 membrane fractions were diluted in 100 mM Hepes-NaOH, pH 7.4, 20 mM MgCl2 containing 200 nM methyl arachidonyl fluorophosphonate (Cayman Chemical; dried from ethyl acetate stock solution under argon gas and dissolved in DMSO as 5 mM stock). 10 μL of this enzyme working solution was added to the plates and incubation continued for 2 hours at room temperature. DGAT2 reactions were initiated by the addition of 4 μL of substrates containing 30 μM [1-14C]decanoyl-CoA (custom-synthesized by Perkin Elmer, 50 mCi/mmol) and 125 μM 1,2-didecanoyl-sn-glycerol (Avanti Polar Lipids) dissolved in 12.5% acetone. The reaction mixtures were incubated at room temperature for 40 min and the reactions were stopped by addition of 5 μL of 1% H3PO4. After the addition of 45 μL MicroScint-E (Perkin-Elmer), plates were sealed with Top Seal-A covers (Perkin-Elmer) and phase partitioning of substrates and products was achieved using a HT-91100 microplate orbital shaker (Big Bear Automation, Santa Clara, Calif.). Plates were centrifuged at 2,000×g for 1 minute in an Allegra 6R Centrifuge (Beckman Coulter) and then were sealed again with fresh covers before reading in a 1450 Microbeta Wallac Trilux Scintillation Counter (Perkin Elmer). DGAT2 activity was measured by quantifying the generated product [14C]tridecanoylglycerol in the upper organic phase.Background activity obtained using 50 μM of ((R)-1-(2-((S)-1-(4-chloro-1H-pyrazol-1-yl)ethyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-3-yl)(pyrrolidin-1-yl)methanone (WO 2013150416, Example 196-A) for complete inhibition of DGAT2 was subtracted from all reactions. Inhibitors were tested at eleven different concentrations to generate IC50 values for each compound. The eleven inhibitor concentrations employed typically included 50, 15.8, 5, 1.58, 0.50, 0.16, 0.05, 0.016, 0.005, 0.0016, and 0.0005 μM. The data were plotted as percentage of inhibition versus inhibitor concentration and fit to the equation, y=100/[1+(x/IC50)z], where IC50 is the inhibitor concentration at 50% inhibition and z is the Hill slope (the slope of the curve at its inflection point).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.45, ALogP 2.85, HBA 8, HBD 2, PSA 111.15, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(N[C@H]4C[C@@H](O)C4)c23)ccc1N(C)CCN(C)C
InChIKey: MINQSXMWMZOXDU-SZPZYZBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.64, ALogP 4.61, HBA 8, HBD 3, PSA 106.76, QED 0.26