lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)c2cccs2)c1
InChIKey: GDVGEUOSRRTZCI-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 534.73, ALogP 5.46, HBA 7, HBD 2, PSA 92.15, QED 0.38
Compound (SMILES): OCc1cn(-c2cccc(F)c2)nn1
InChIKey: VTRWXKRQCFFJJF-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.18, ALogP 0.9, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Nc1nc(NCCNc2ccccc2)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: GBMAWOZHLUHECK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 38220 nM (pChEMBL 4.420000076293945)
Descriptors: MW 388.48, ALogP 3.11, HBA 7, HBD 5, PSA 116.57, QED 0.28
Compound (SMILES): CCOC(=O)c1nc(-c2ccc(-c3ccccc3)cc2)oc1C
InChIKey: NVVGQYITPUWMOH-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Binding affinity to human recombinant TRBP by SPR assay
Measurement: Kd = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 307.35, ALogP 4.49, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CC[C@@H](O)C3)ccc21
InChIKey: PANBMLFTKYYCTD-VTBWFHPJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.39, ALogP 3.02, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: OHPZSCSFNDIFCZ-IFJBLKETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.267 nM (pChEMBL 9.569999694824219)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3cc(N4CCN(C)CC4)ccc3[nH]2)c1-c1ccccc1
InChIKey: NSZXHHFBRYAIRD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.53, ALogP 4.49, HBA 4, HBD 2, PSA 68.02, QED 0.48
Compound (SMILES): COc1ccccc1-c1cc(C)c(Oc2cc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: INBFPAUOBIGKQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.5, ALogP 5.76, HBA 7, HBD 2, PSA 106.08, QED 0.39
Compound (SMILES): Nc1cccc(C2(c3ccccc3)CC(O)=C(Sc3ccccc3Cl)C(=O)O2)c1
InChIKey: QUVMPUZOMMZIIF-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.92, ALogP 5.67, HBA 5, HBD 2, PSA 72.55, QED 0.42
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(N)=O)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UCRMPKKNCYTAAU-RPNSJRBHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full-length recombinant beta-catenin (unknown origin) assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 2750.36
Compound (SMILES): CCOc1ccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: PWKBYMOZGAVIDO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.41, ALogP 4.93, HBA 4, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CSCCCC[C@H](N)C(=O)O
InChIKey: MJTJWLGZCHZLJG-WUHRBBMRSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.47, ALogP -0.72, HBA 10, HBD 5, PSA 173.92, QED 0.31
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cncc(C#N)c1
InChIKey: CLARUUDHMMBMKP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 95.98 nM (pChEMBL 7.019999980926514)
Descriptors: MW 637.1, ALogP 5.59, HBA 10, HBD 2, PSA 140.51, QED 0.18
Compound (SMILES): CCCCCCCCCCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCCCCCCCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: DPBFTIOYMAEXQE-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 977.12, ALogP 13.01, HBA 8, HBD 6, PSA 208.12, QED 0.02
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)B(O)OC2
InChIKey: QQDKMTBBGDKJGI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 247.1
Compound (SMILES): CN1CCC(CNc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIKey: JXQVQMRDGUVMOA-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.47, ALogP 2.62, HBA 5, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCC(F)C4)c3)nc3ccsc23)[C@H]2C=C[C@@H]1C2
InChIKey: PAQDYXFPLPPDAJ-YYHRSGEDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.58, ALogP 3.71, HBA 7, HBD 3, PSA 113.24, QED 0.45
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccc(F)nc2F)c[nH]1
InChIKey: DWGDVELBEXGGDR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel in HEK293 cells at 0.3 to 30 uM by whole-cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.4, ALogP 3.91, HBA 2, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CC(=O)Nc1ncc(CN2CCN(CC(=O)Nc3ccc(N4CCN(C(C)=O)CC4)cc3)CC2C)s1
InChIKey: FFRFPWFNEJVXIQ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.67, ALogP 1.91, HBA 8, HBD 2, PSA 101.12, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(N5CCC(N6CCN(C)CC6)CC5)cc4c3)n2)cc1C(F)(F)F
InChIKey: IIRAWEXXMKOSKG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 633.72, ALogP 4.3, HBA 8, HBD 1, PSA 86.6, QED 0.33
Compound (SMILES): O=C1CCC(C(=O)Nc2ccc(-c3onc4ccc(C(=O)O)cc34)cc2)CN1
InChIKey: RGPILQZRDRJTRK-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.37, ALogP 2.66, HBA 5, HBD 3, PSA 121.53, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(O)c1
InChIKey: DQOIIAUTYCAKBE-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 16.17 nM (pChEMBL 7.789999961853027)
Descriptors: MW 594.65, ALogP 4.47, HBA 6, HBD 3, PSA 116.17, QED 0.29
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4ccccc4)cc3C)cc12
InChIKey: ZURHRNFVXRVJAN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.51, ALogP 4.4, HBA 7, HBD 3, PSA 135.05, QED 0.3
Compound (SMILES): O=C([O-])CC(O)CN[C@H](c1ccccc1)c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: ZUPOLCSLDPCFJZ-NWGKKINUSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 478.55, ALogP 1.55, HBA 8, HBD 3, PSA 133.47, QED 0.38
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: ZWCBQUIHQGWUEV-MYGLTJDJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 514.62, ALogP 1.82, HBA 6, HBD 4, PSA 142.7, QED 0.31
Compound (SMILES): COc1ccc2cc(C3NCCc4c3[nH]c3ccc(Cl)cc43)ccc2c1.Cl
InChIKey: IDDCKVCGQSWXCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 362.86, ALogP 5.22, HBA 2, HBD 2, PSA 37.05, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(c2ccc(OC)cc2)(c2nnn[nH]2)CC1
InChIKey: AQHQJQYLUKZBAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of GST-tagged human MLL1 (1147 to 1203 residues) expressed in Escherichia coli BL21 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 313.36, ALogP 1.3, HBA 5, HBD 1, PSA 84, QED 0.86
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1
InChIKey: WJSYQJFCHPTVCI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.56, ALogP 3.04, HBA 6, HBD 1, PSA 97.35, QED 0.8
Compound (SMILES): COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1OCC(=O)NO
InChIKey: PZUVXTINZATZEB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 8855 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.44, ALogP 1.49, HBA 7, HBD 3, PSA 109.36, QED 0.43
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)CCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: RMSPJEQBXIFKPD-FIMWSPJOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant human BRD4 BD1 using (SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHGSGSK-biotin) as substrate by TR-FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 897, ALogP 2.64, HBA 14, HBD 3, PSA 209.98, QED 0.12
Compound (SMILES): O=C(Sc1nc2ccccc2s1)c1ccc(-c2ccccc2)s1
InChIKey: KHFZDFJKGAIOGC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 353.49, ALogP 5.96, HBA 5, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)c2)c2c(=O)[nH]cnc21
InChIKey: HHTGVBHFXMNIHN-GZTJUZNOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 483.49, ALogP 4, HBA 8, HBD 2, PSA 159.6, QED 0.19
Compound (SMILES): CN1CCC(c2ccc(-c3cc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)cnc4cc3F)cc2)CC1
InChIKey: CXMFDEWHJXKKLG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 553.66, ALogP 5.7, HBA 7, HBD 1, PSA 80.12, QED 0.29
Compound (SMILES): FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl
InChIKey: XVFXHCLMGYJAQI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum using OPTS substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 282.05, ALogP 3.59, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: LPOORDMXQOPIES-NSHDSACASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.98
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OVVGNSLOWJHGCL-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 604.9, ALogP 3.32, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): Cc1cn(Cc2cc(F)cc(F)c2)c2cc(C3=CN(C)C(=O)C4NC=CC34)ccc12
InChIKey: INVMSIYSQVZGTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged full length recombinant BRD4 (unknown origin) (21 to 153 residues) using SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 405.45, ALogP 4.19, HBA 3, HBD 1, PSA 37.27, QED 0.71
Compound (SMILES): Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c(C)cn1
InChIKey: SPDNWFVSOMYGJA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 347.51, ALogP 5.44, HBA 2, HBD 2, PSA 40.71, QED 0.66
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(c2ccc(Cl)cc2)CC3=O)[C@@H](O)C1
InChIKey: TZTRMLWPVPPXJU-GTDUKUAFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 403.86, ALogP 3.24, HBA 6, HBD 3, PSA 90.23, QED 0.71
Compound (SMILES): Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)n1C
InChIKey: LLBJIYDIZMEDJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.49, ALogP 1.96, HBA 6, HBD 1, PSA 66.39, QED 0.74
Compound (SMILES): CCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: NXPXTIKDUKRMJQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length C-terminal His-tagged HDAC8 expressed in baculovirus infected Sf9 insect cell using fluorogenic HDAC class 2a substrate measured after 30 mins by fluorimetry
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.89, ALogP 3.79, HBA 7, HBD 3, PSA 110.75, QED 0.32
Compound (SMILES): CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1NC(=O)c1ccccc1
InChIKey: NCCNGQZCZGPBDM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 110.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.64, ALogP 6.37, HBA 5, HBD 3, PSA 82.7, QED 0.27
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N1c1nc(N)nc2[nH]cnc12
InChIKey: QXQIOGDLSRWGPA-GUYCJALGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.94, ALogP 4.02, HBA 8, HBD 2, PSA 118.61, QED 0.41
Compound (SMILES): CCn1cc(Nc2ncc3c(C)nn(-c4ccc(OC)cc4)c3n2)cn1
InChIKey: QNNYZIXGCNFMEP-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.4, ALogP 3.09, HBA 8, HBD 1, PSA 82.68, QED 0.6
Compound (SMILES): C#CCN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccccc1
InChIKey: BUBPRRDKVNQRHZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.31, ALogP 4.93, HBA 1, HBD 0, PSA 20.31, QED 0.54
Compound (SMILES): CN(C(=O)Cc1ccc(C2CC2)cc1C(F)(F)F)c1ccccc1
InChIKey: COGNDFMIALODCQ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.35, ALogP 4.79, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: LODZXAOFSAXVKV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 731.62, ALogP 7.83, HBA 10, HBD 2, PSA 158.35, QED 0.1
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1cnccc1C(F)(F)F
InChIKey: ZHJJZIGZXRDDHP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity In Vitro Assay : Plasma kallikrein inhibitory activity in vitro was determined using standard published methods. Human plasma kallikrein (Protogen) was incubated at 25° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 511.5, ALogP 3.63, HBA 7, HBD 1, PSA 91.04, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCCCC(=O)NO
InChIKey: OSRZUCVYASYLSC-GDQHPZEDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 472.7, ALogP 6.6, HBA 4, HBD 3, PSA 78.43, QED 0.09
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(O)cc2)n1
InChIKey: GTELYBSSPKMRNM-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 339.36, ALogP 1.78, HBA 6, HBD 3, PSA 112.9, QED 0.67
Compound (SMILES): Cc1ccc(OCCC2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1CC(=O)O
InChIKey: ACXVPJWIBMHZAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4-fused human PPARgamma expressed in CHO cells co expressing pG5-Luc reporter
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.98, ALogP 5.57, HBA 5, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): COc1cc2nc(NCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMXYXMQFGWCTDH-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 464.61, ALogP 3.7, HBA 8, HBD 2, PSA 74.78, QED 0.47
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: COKWXQBCDDVOQX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 737.66, ALogP 7.4, HBA 10, HBD 0, PSA 111.64, QED 0.14
Compound (SMILES): OC1(C(F)(F)F)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1
InChIKey: VJDCMHHLSCTNMM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 516.52, ALogP 4.55, HBA 9, HBD 2, PSA 97.56, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc4oc(N)nc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: BHMWSLIINLHIOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 482.55, ALogP 2.16, HBA 11, HBD 1, PSA 135.97, QED 0.59
Compound (SMILES): CCN(CC)Cc1ccc(C=C2Cc3ccccc3C2=O)cc1
InChIKey: GCUUMOLNVMESBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as a substrate incubated for 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 305.42, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1cc(OC)c(C2NCCc3c2[nH]c2ccc(O)cc32)cc1OC.Cl
InChIKey: PVTMHJQDZUKZLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 354.41, ALogP 3.13, HBA 5, HBD 3, PSA 75.74, QED 0.67
Compound (SMILES): NC(=O)c1cccc2cn(-c3ccc(OCCCCCCCC(=O)NO)cc3)nc12
InChIKey: SFKPULXMQSKGAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 derived from human HeLa cell nucleus
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 410.47, ALogP 3.35, HBA 6, HBD 3, PSA 119.47, QED 0.25
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)C(C)(C)O2
InChIKey: QCARFMCTZYZBBC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 454.51, ALogP 3.03, HBA 8, HBD 4, PSA 148.33, QED 0.46
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC(C)C)c1F
InChIKey: NCMVIHQOCPCVOO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 519.58, ALogP 3.54, HBA 8, HBD 1, PSA 100.27, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: GGZZVGXWOXFANO-FBUBALKHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.64, ALogP 2.13, HBA 7, HBD 3, PSA 143.14, QED 0.39
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)c2oc3ccccc3c21
InChIKey: NNWYDIZVZXTKCI-SFHVURJKSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 476.56, ALogP 1.25, HBA 6, HBD 6, PSA 163.14, QED 0.09
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(C)c1ccccc1
InChIKey: ZBZXLTUTILAGIU-RGEXLXHISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.61
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: VCZXSLHRLYRBBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5505 nM (pChEMBL 5.260000228881836)
Descriptors: MW 561.18, ALogP 6.39, HBA 6, HBD 1, PSA 80.47, QED 0.2
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccc(F)cc1
InChIKey: HDBWUXRKCPILHV-AWEZNQCLSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 0.82, HBA 4, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: DARSQROBXWSNPS-UGDFAFBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.56, ALogP 0.55, HBA 5, HBD 3, PSA 131.4, QED 0.55
Compound (SMILES): O=c1[nH]cc(CSc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIKey: NWZNILNWDJYNJV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 302.28, ALogP 2.37, HBA 3, HBD 2, PSA 65.72, QED 0.68
Compound (SMILES): Cc1cc(OCCCNCCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: MDBARDSTXONTFS-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of recombinant human SGLT1 expressed in COS-7 cells assessed as inhibition of [14C]AMG uptake
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.63, ALogP -0.16, HBA 10, HBD 7, PSA 192.41, QED 0.16
Compound (SMILES): COc1cc(CCc2cc(NCc3ccc(N4CCOCC4)cc3)n[nH]2)cc(OC)c1
InChIKey: SXAQCFZJMCCTCK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 3.66, HBA 6, HBD 2, PSA 71.64, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZRARYABZGJHTRV-QKIITFELSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to human beta-catenin (134 to 665 residues) expressed in Escherichia coli BL21 assessed as dissociation constant incubated for 45 mins by fluorescence polarisation assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2351.85
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2C(C)c2ccccc2)c1C
InChIKey: GZPQKDJUWLAFEQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 4766 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.46, ALogP 5.46, HBA 3, HBD 1, PSA 50.68, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3cc(Cl)ccc3n2)cc1
InChIKey: PVZXSGNFTQZCCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3941 nM (pChEMBL 5.400000095367432)
Descriptors: MW 451.94, ALogP 4.76, HBA 4, HBD 2, PSA 102.15, QED 0.47
Compound (SMILES): C[C@H]1CCOc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: BQTQTNBOKMCWAJ-NSHDSACASA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.85, ALogP 3.79, HBA 7, HBD 2, PSA 91.97, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: ZAUUCBCNLQOICJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: KHMZQQYEYPDOBI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 505.63, ALogP 5.49, HBA 6, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CCC(C)(C)CC1)C(=O)N2C
InChIKey: DSFGOMGNQLGMTJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using p53 as substrate incubated for 30 mins in presence of by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.48, ALogP 3.39, HBA 7, HBD 1, PSA 88.31, QED 0.72
Compound (SMILES): COc1cc(-c2n[nH]c3ccc(/C=C(\C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC
InChIKey: FCCMYBKAZCDQGX-LZYBPNLTSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.5, ALogP 3.05, HBA 7, HBD 3, PSA 129.49, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCN(C(=O)c3ccccn3)CC2)CC1
InChIKey: JMJMAIPPNDZPFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.56, ALogP 2.06, HBA 6, HBD 0, PSA 52.15, QED 0.68
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)C(=O)CCC3)cc1
InChIKey: VJUAOJJUEQQCNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 266.34, ALogP 4.09, HBA 2, HBD 0, PSA 26.3, QED 0.84
Compound (SMILES): CN1CC2(CC(n3cc(Nc4nc(NC5(C)CC5)c5c(=O)n(CC(F)F)ccc5n4)cn3)C2)C1
InChIKey: YTGSDNUYBBJPQX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.53, ALogP 3.23, HBA 9, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): CCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: PEOVWOYAVKZVNZ-OUKQBFOZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 274.36, ALogP 4.02, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): O=P(O)(O)CCN1CCC(Nc2cc(N3CCOCC3)nc(NCc3cn(CCCO)nn3)n2)CC1
InChIKey: YNGSKNHAZWDVCI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in baculovirus-infected insect cell supersomes assessed as phenacetin O-deethylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.55, ALogP -0.05, HBA 12, HBD 5, PSA 174.02, QED 0.23
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C
InChIKey: BQKAPRHCWWQTIM-OERAWDQMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 583.63, ALogP 5.2, HBA 11, HBD 2, PSA 131.69, QED 0.22
Compound (SMILES): Cc1ccc(C/N=C2\NC(=O)/C(=C3\CCNC(=O)c4[nH]ccc43)S2)cc1
InChIKey: QAEQJFJYLBGTKS-PEZBUJJGSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1 assessed as reduction in pBR322 DNA relaxation incubated for 1 hrs measured by agarose gel electrophoresis method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 366.45, ALogP 2.59, HBA 4, HBD 3, PSA 86.35, QED 0.71
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(-c3ccco3)c12
InChIKey: XIOOKGPJWBLMAS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 432.27, ALogP 4.39, HBA 7, HBD 3, PSA 109.9, QED 0.33
Compound (SMILES): Nc1ccc2ncnc(Nc3ccc4[nH]ncc4c3)c2c1
InChIKey: RFVXEKMIQPNTFL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 2.98 nM (pChEMBL 8.529999732971191)
Descriptors: MW 276.3, ALogP 2.83, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): Clc1ncc(Br)c(-n2ccc3ncncc32)n1
InChIKey: VSZVVLDJLHIOHV-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 310.54, ALogP 2.63, HBA 5, HBD 0, PSA 56.49, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: FLAWWRZMHUKYRL-SCHPXODMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1584.8
Compound (SMILES): C=CC(=O)N(C)c1cc(Nc2ncc(Cl)c(NCCCNC(=O)c3ccc(C#N)cc3)n2)ccc1F
InChIKey: ZHLODYGHLUYMDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Kinase Profile Screening Assay: Briefly, according to the requirements of different kinase reactions, 0.2 μL test compound (50 μM, dissolved in dimethyl sulfoxide (DMSO)) is added to reaction buffer containing specific kinase (the buffer system containing 20 mM MOPS, 1 mM EDTA, 0.01% Brij-35, 5% Glycerol, 0.1% β-mercaptoethanol, 1 mg/mL BSA, or 50 mM TRIS, 0.1 mM EGTA, 0.1 mM Na3VO4, 0.1% β-mercaptoethanol, 1 mg/mL BSA, based on the type of kinase used). Subsequently, a kinase specific substrate at a final concentration of 50 μM (specific substrate used for specific kinase), 10 mM Mg Acetate and isotope-labeled γ-33P ATP (radio-activity of about 500 cpm/pmol) are sequentially added to a total volume of 10 μL for the reaction system. After incubation at room temperature for 40 min, the reaction is terminated by adding 3% phosphoric acid solution. The mixture is then transferred to a filter-type low temperature spray dryer (P30 filtermat), and washed by 75 mM phosphoric acid solution for 3 times and by methanol once. After drying, radio-activity is detected.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.96, ALogP 4.27, HBA 7, HBD 3, PSA 123.04, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(O)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LZSQMQYONJQWBJ-QSNYBYPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 581.05, ALogP 2.04, HBA 11, HBD 6, PSA 165.65, QED 0.15
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccccc3OCC(F)(F)F)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)cn3)cc21
InChIKey: JNUQGMSHUIKJNK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 737.66, ALogP 7.4, HBA 10, HBD 0, PSA 111.64, QED 0.14
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cnn3c2C)cc1
InChIKey: DWMRUZCWNNNCJM-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 507.56, ALogP 5.23, HBA 5, HBD 0, PSA 53.74, QED 0.38
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CCCC3)c1C)C1CCCCC1
InChIKey: AWROWLFZQZJJAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin) by AlphaLisa assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 623.89, ALogP 6.37, HBA 5, HBD 2, PSA 71.68, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1OC
InChIKey: FTDNNXAYOYSHPF-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.53, ALogP 3.28, HBA 7, HBD 2, PSA 92.79, QED 0.66
Compound (SMILES): CC(=O)N(c1ccc2ncoc2c1)c1cc(NC(=O)Cc2ccccc2Cl)ccn1
InChIKey: LIJXMJNEANVKAD-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of human P2X4 stably expressed in human HEK293 cells assessed as intracellular calcium flux incubated for 30 mins in presence of agonist Benzoylbenzoyl-ATP by Fluo8-AM dye based FLIPR assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.86, ALogP 4.74, HBA 5, HBD 1, PSA 88.33, QED 0.5
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCCF)cc2)CC1
InChIKey: XRBYUGWNODNQNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 418.49, ALogP 3.38, HBA 4, HBD 1, PSA 57.7, QED 0.71