lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(N)cc2)n1
InChIKey: WRQBBKSXMYOWBB-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.52, ALogP 3.45, HBA 6, HBD 2, PSA 80.48, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)CCc3ccccc3)nc2C)ccc1OC
InChIKey: ZQJWRLOZCFNFFI-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 487.65, ALogP 4.73, HBA 6, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): CC[C@@H](NC(=O)c1cc(/C=C/C(=O)O)cc(-c2ccc(C(C)C)cc2)c1)c1ccccc1
InChIKey: ZIORHJGAHSLJSR-MPUSPQBPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.54, ALogP 6.46, HBA 2, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): C=C1CC[C@@](C)([C@H](C)CC(=O)C[C@]2(C(=O)O)C[C@H]3C[C@@H]4[C@@]5(C)CCC[C@@](C)(C(=O)O)[C@@H]5CC[C@]42C=C3C(C)C)[C@@]12CCC1=C2CC[C@@H]2[C@@H]1CCC(=O)C2(C)C
InChIKey: OIWHQZADUBJOCN-SFOUEXDSSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACL (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 755.09, ALogP 11.19, HBA 4, HBD 2, PSA 108.74, QED 0.24
Compound (SMILES): O=C(c1cccc(Cl)c1)c1sc2ccccc2c1O
InChIKey: JBHGYJKZVLKPGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 mins by spectrophotometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 288.75, ALogP 4.49, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])O[C@@H]1CC[C@H]1NC(=O)c1cnn2c(NC)cc(Nc3cccn(-c4ccccn4)c3=O)nc12
InChIKey: BWINBHTTZLVXGT-VXUAOQQCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to human wild-type partial length TYK2 JH2 (G556 to D888 residues) expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 460.5, ALogP 1.97, HBA 10, HBD 3, PSA 127.47, QED 0.38
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N4CCC(O)CC4)n3)cc2)COC1
InChIKey: FBINTOQRWVBPMT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 85.97 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.45, ALogP 3.62, HBA 7, HBD 2, PSA 79.74, QED 0.71
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Br)c[nH]c12
InChIKey: PBWSNWNCNXLSKA-CLBAZBJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
InChIKey: RRNWQCSMWIKTLZ-WXQAMHPUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as reduction in LPS-stimulated IL-1beta level pretreated for 1 hr followed by nigericin treatment for 1 hr by ELISA
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.53, ALogP 4.42, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): Cc1ccc([C@H]2Nc3[nH]nc(C)c3[C@@H](O)[C@@H]2n2nnc3ccccc32)cc1
InChIKey: FDRANPXITJAFLS-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.42, ALogP 3.21, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): COc1cc(C(=O)[O-])c(NC(=O)c2ccc(-n3ccc(C#N)c3)nn2)cc1F.[Li+]
InChIKey: QCVGCRVYEGJLIM-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in PMA-differentiated wildtype human THP1-Blue ISG cells harboring IRF-inducible SEAP reporter construct incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 44290 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.32, ALogP 2.24, HBA 7, HBD 2, PSA 130.13, QED 0.69
Compound (SMILES): C/C=C/[C@@H]1O[C@H]([C@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)OC)C[C@H](O)[C@@H]1C
InChIKey: PLLUXUKFSITXBR-KXXVXRNASA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to CRM1 (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 504.71, ALogP 3.72, HBA 7, HBD 4, PSA 128.03, QED 0.17
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: NUZKAZXBJGHDQU-ZVAWYAOSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.57, ALogP 2.07, HBA 9, HBD 2, PSA 137.49, QED 0.51
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C(=O)c1cc[n+](Cc3ccccc3)cc1)CC2.[Br-]
InChIKey: NUOZFMODYLYTKG-UFTMZEDQSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 20 secs for 3 mins by Ellman's method
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.58, ALogP 5, HBA 3, HBD 0, PSA 42.65, QED 0.38
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccc(Cl)cc3n2C1c1ccoc1
InChIKey: ROXJXESKVKDVME-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 357.8, ALogP 4.13, HBA 6, HBD 1, PSA 69.29, QED 0.71
Compound (SMILES): Cn1cc(-c2ccnc(Nc3ccc(OCCCCn4ccnc4[N+](=O)[O-])cc3)n2)c2ccccc21
InChIKey: UUJAVOKRWOZINH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 483.53, ALogP 5.34, HBA 9, HBD 1, PSA 112.93, QED 0.16
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: JWMSFDMVSCIHAH-BPGUCPLFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 528.61, ALogP 2.96, HBA 9, HBD 1, PSA 111.47, QED 0.47
Compound (SMILES): CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3F)c2C)cc1OCc1cncc(C#N)c1
InChIKey: QLXOHOCKPVKXKQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 538.62, ALogP 5.45, HBA 6, HBD 2, PSA 96.27, QED 0.23
Compound (SMILES): O=C(CCCCCNC(=O)c1ncc(-c2ccccc2)s1)NO
InChIKey: MARNUMYHDTZLRD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 333.41, ALogP 2.61, HBA 5, HBD 3, PSA 91.32, QED 0.39
Compound (SMILES): C[C@@H]1CN(Cc2ccccc2C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: LUBOWXSLYHJEPT-ICCFGIFFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: LQSRIPAMJVTBAV-FQEVSTJZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 500.6, ALogP 5.01, HBA 7, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): CNCCCOc1ccc(-c2ccc3ncc4nnn([C@H](C)c5ccccc5)c4c3c2)cn1
InChIKey: CMZJIXIAGPLROW-GOSISDBHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 438.54, ALogP 4.64, HBA 7, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1OC(=O)c1ccc(NC(=N)N)cc1.O=C(O)C(F)(F)F
InChIKey: OFGJELJQSNKRTE-UQKRIMTDSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 6 mins by fluorescence plate reader analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 428.4, ALogP 1.18, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCCN(C)C
InChIKey: BKQWEZFPNVLUDW-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.66, ALogP 2.32, HBA 11, HBD 3, PSA 147.03, QED 0.32
Compound (SMILES): C/C=C/[C@@H]1O[C@H]([C@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)C[C@H](N)CC(=O)O)C[C@H](O)[C@@H]1C
InChIKey: ZMTRMZNTBHTQBT-GKOAPLANSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Binding affinity to CRM1 (unknown origin) assessed as dissociation constant by microscale thermophoresis assay
Measurement: Kd = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 490.69, ALogP 3.63, HBA 6, HBD 5, PSA 139.03, QED 0.2
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1cccc(Cl)c1Cl)N2
InChIKey: YUPUUOXKXDNFGQ-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.28, ALogP 4.21, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): COCCN(C)c1cc(CNc2nc(Nc3cc(C)[nH]n3)c3cnn(C4CCOCC4)c3n2)ccc1Cl
InChIKey: VYVQQIIOKNXZRD-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 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 526.05, ALogP 4.3, HBA 10, HBD 3, PSA 118.04, QED 0.28
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: CQDWLOZIRHMLIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 541.63, ALogP 2.45, HBA 11, HBD 2, PSA 152.43, QED 0.41
Compound (SMILES): COc1ccc(Cc2cn[nH]c2)nc1-c1cccc(OC(F)(F)F)c1
InChIKey: WEXVDDMBUKUTIQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.31, ALogP 3.97, HBA 4, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): O/N=C/c1cc(Cl)cc(CN2CCC(c3ccncc3)CC2)c1O
InChIKey: PWUMBSXJJLVIDI-SRZZPIQSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to DFP-inhibited human erythrocyte AChE assessed as dissociation constant preincubated with DFP for 15 mins followed by compound and acetylthiocholine addition and measured every 5 to 10 mins for 120 mins by DTNB based Ellman's method
Measurement: Kd = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 345.83, ALogP 3.63, HBA 5, HBD 2, PSA 68.95, QED 0.5
Compound (SMILES): CC1=C(CC/C(C)=C/CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1
InChIKey: ZJKZMXQQSDVDLA-RMXXGELBSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 392.58, ALogP 6.61, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccccc4F)ccc3[nH]1)CC2
InChIKey: ZNUKNLRYHLCINU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 2904 nM (pChEMBL 5.539999961853027)
Descriptors: MW 430.48, ALogP 5.19, HBA 3, HBD 1, PSA 54.56, QED 0.48
Compound (SMILES): CCCNC(=O)O[C@H]1[C@H](CCC)C[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H]1OC(=O)NCCC
InChIKey: PENAALZGDCKICB-HNUOEALPSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of recombinant His-tagged RSK2 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 628.67, ALogP 4.51, HBA 11, HBD 6, PSA 197.02, QED 0.17
Compound (SMILES): C#CCN(C)CCCOc1cc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)ccc1Cl
InChIKey: XKOLKLFUZDPLEG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.99, ALogP 4.88, HBA 5, HBD 2, PSA 73.24, QED 0.39
Compound (SMILES): CNc1nnc(C)c2c1cc(-c1ccc(F)cc1)n2C
InChIKey: XRVHGHJNEMVPRT-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Activation of OGG1 (unknown origin) by fluorescence-based assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 270.31, ALogP 3.12, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): CN1CC[C@@](O)(c2cc(-c3cccc(-c4cc(C5CC5)nc(C(N)=O)n4)c3)no2)C1=O
InChIKey: PYWNJIQVSDAXNX-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of auto-phosphorylation of human GST-tagged NIK/MAP3K14 measured for 2 hrs by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 419.44, ALogP 1.82, HBA 7, HBD 2, PSA 135.44, QED 0.64
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCC(F)(F)F)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: GDGSWSPJUCDLGM-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 468.24, ALogP 5.13, HBA 5, HBD 3, PSA 104.31, QED 0.48
Compound (SMILES): N#Cc1ccc(N(CCc2c(F)cc(O)cc2F)C2C=NN=C2)cc1
InChIKey: YDYCWLNYBNEJOH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 340.33, ALogP 3.03, HBA 5, HBD 1, PSA 71.98, QED 0.91
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1cccc(Cl)c1)C(=O)c1cc(F)ccc1F
InChIKey: MHUITGUNRHOVRJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 419.25, ALogP 6.2, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cc(-c2ccnn2C2COC2)ccc1-c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1
InChIKey: BGZGGDQACMKJSW-UHFFFAOYSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 616.56, ALogP 6.39, HBA 5, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CC1=NN(c2nc(-c3ccccc3F)cs2)C(=O)/C1=C/c1ccc(C#N)cc1
InChIKey: DKNARPOLYNAUKY-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 388.43, ALogP 4.63, HBA 5, HBD 0, PSA 69.35, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4ccccc4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C#N
InChIKey: VJJHEKWIBTUWDR-ZYWWQZICSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 574.62, ALogP 1.23, HBA 11, HBD 3, PSA 176.82, QED 0.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(C)c1C
InChIKey: DERADYJPWBKHKQ-JCTONOIOSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 551.71, ALogP 3.15, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): Cn1ncc2cc(/C=C3\N=C(NC4CCCCC4)NC3=O)ccc21
InChIKey: HFZLFYUNSURMIG-GDNBJRDFSA-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 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IFNNZNNEDXXKAA-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 607.01, ALogP 4.24, HBA 5, HBD 2, PSA 138.81, QED 0.33
Compound (SMILES): O=C(O)CCc1nnn(CC(=O)C2CCc3cc(-c4ccccc4)ccc3O2)n1
InChIKey: SKVQXLRMVWQSDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 392.42, ALogP 2.32, HBA 7, HBD 1, PSA 107.2, QED 0.66
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YJZUMXBCGFBCJR-VIFPVBQESA-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.82, ALogP 3.13, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccccc3N3CCS(=O)(=O)CC3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: DYDOAWXKEGVFTP-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 573.46, ALogP 3.94, HBA 8, HBD 2, PSA 121.6, QED 0.37
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)CCc1ccc(F)cc1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: QSPROGKAXCOXBT-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 471.34
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: WHPORTUXBLFUPA-LRCIEKKDSA-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 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: UFBVEIWSHHQURU-CJKIJTGYSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1817.06
Compound (SMILES): O=C(O)C1=C[C@H](NS(=O)(=O)c2ccccc2)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: XFYAMMPUKCKUOX-NRFQWKTPSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase using 4-MUNeu5Ac as substrate assessed as reduction in neuraminidase activity incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 484.41, ALogP -1.54, HBA 8, HBD 6, PSA 182.49, QED 0.25
Compound (SMILES): COc1ccccc1C1CCN(C2CCC3(C2)CN(C(=O)C2COC2)C3)CC1
InChIKey: LNIFIOVVISXXOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Activation of human muscarinic M1 receptor expressed in HEK293 cells incubated for 3 mins by Calcium flux assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.52, ALogP 2.9, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)/C=C/c1ccc(O)c(OC)c1)C2
InChIKey: UKRDEEVGQNHAOL-WUXMJOGZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 629.18, ALogP 4.98, HBA 7, HBD 2, PSA 114.4, QED 0.19
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccncc3)nc21
InChIKey: KVUWTORUZLCBRH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 340.44, ALogP 2.08, HBA 8, HBD 3, PSA 106.57, QED 0.65
Compound (SMILES): C1=C(c2n[nH]c3ccc(-c4ccccc4)cc23)CNCC1
InChIKey: SIZZPQGUJJXTFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 3.61, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CNc1nc(=O)c(-c2cccc(C)c2)c2cc(C(F)(F)F)ccn12
InChIKey: OOXOGDQAFJWVCP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by colorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 333.31, ALogP 3.73, HBA 4, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): Fc1cccc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: ZAYITZJGTHRHCT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.36, ALogP 4.38, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NCC(C)(C)CN)n3)ccc2C1
InChIKey: YVGKTIYRWXKWTQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 91.43 nM (pChEMBL 7.039999961853027)
Descriptors: MW 494.56, ALogP 3.68, HBA 7, HBD 4, PSA 116.4, QED 0.44
Compound (SMILES): COc1nccc(S(=O)(=O)N2CCC3(CCC(N4CCOCC4)C3)CC2)c1F
InChIKey: SRNQGXKCGGASBM-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP derived from HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 1.88, HBA 6, HBD 0, PSA 71.97, QED 0.75
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCOCCOCCOCCNC(=O)CCCCCN2/C(=C/C=C/C3=[N+](CCOO)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)O)c3cc(S(=O)(=O)O)ccc32)nc2ncnn12
InChIKey: NAEWJMZCXSJNTM-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1446.11
Compound (SMILES): Cc1cc(C(C)C(=O)O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: AQFCDKFZYQNOMV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.19, ALogP 5.16, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(N3CCCCC3)n2)cc1
InChIKey: NQIPELJBGDVXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 1429 nM (pChEMBL 5.840000152587891)
Descriptors: MW 460.32, ALogP 5.4, HBA 7, HBD 2, PSA 100.47, QED 0.5
Compound (SMILES): COc1ccc(-c2nccn2-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)cc1
InChIKey: BSDLIBJKKTUSKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.55, ALogP 4.6, HBA 8, HBD 1, PSA 73.03, QED 0.37
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(CO)c3)c(=O)c2)nc(N)n1
InChIKey: HCURYNWKZUZIHV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.48, ALogP 3.28, HBA 7, HBD 2, PSA 117.82, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCOCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: OYFXJUZSMPDDEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl acetate as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 631.66, ALogP -0.37, HBA 11, HBD 4, PSA 212.53, QED 0.14
Compound (SMILES): COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1
InChIKey: CCRMEUSDGNVQDG-DYESRHJHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 465.53, ALogP 3.75, HBA 5, HBD 2, PSA 100.21, QED 0.6
Compound (SMILES): CN1CCC=C(c2n[nH]c3cc(F)ccc23)C1
InChIKey: YRFYGHFCSNGREN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 231.27, ALogP 2.42, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): COc1cc(CN2COc3c(cc(Cn4ccn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: ORUSYCGZISHLQU-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Inhibition of 6His-SUMO tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells incubated for 1 hr by TR-FRET assay
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 516.57, ALogP 4.48, HBA 7, HBD 1, PSA 81.71, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3n[nH]c(-c4ccc(OCCN5CCOCC5)cc4Cl)n3)cc2)no1
InChIKey: HMYILHMNVPFGPN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 566.06, ALogP 5.43, HBA 8, HBD 3, PSA 130.43, QED 0.26
Compound (SMILES): Fc1ccc(-c2nn3c(c2-c2ccnc(NC4CCOCC4)n2)COCC3)cc1
InChIKey: TWAPVTUAAHPKKU-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 395.44, ALogP 3.27, HBA 7, HBD 1, PSA 74.09, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(-c3ccccc3)cc2)s/c1=N/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: RPLOMVOOCPGPQY-ZZIIXHQDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.95, ALogP 5.33, HBA 5, HBD 1, PSA 58.75, QED 0.43
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCOC2C)s1
InChIKey: IPTATKPWNYRJRS-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 475.96, ALogP 4.02, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1N1CN(c2cc(F)c(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIKey: BJWSTFAHQAKCBG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 ion channel expressed in HEK293 cells at -100 mV by Qpatch-voltage clamp electrophysiology assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.37, ALogP 5.2, HBA 5, HBD 1, PSA 78.53, QED 0.48
Compound (SMILES): Cc1ccc2c(=O)n(C(C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: JECILOFRRYCNDH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in human THP-1 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 436.41, ALogP 4.2, HBA 4, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): COc1ncc(-c2nn(C(C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cn1
InChIKey: RSDQYHAUZJHATJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 498.94, ALogP 3.87, HBA 11, HBD 1, PSA 135.34, QED 0.38
Compound (SMILES): CCc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: WRAQQUVNZWBWLE-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 30 mins by spectrophotometric assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 280.32, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): CC1=C(CC/C(C)=C/CC[C@@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)C(C)(C)CCC1=O
InChIKey: OALGIPQKCNNGBC-SQWFFKJPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.56, ALogP 5.79, HBA 4, HBD 1, PSA 72.83, QED 0.41
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2([C@@H]3CCOC3)CC2)s1
InChIKey: RDQSYUXONQZDEF-CQSZACIVSA-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 485.54, ALogP 3.96, HBA 9, HBD 1, PSA 108.35, QED 0.54
Compound (SMILES): CCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)C2CCC[C@H]2C(=O)N2CC[C@H](C)C[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIKey: DQYCEIFKPARYPV-NMDFOGBWSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to CLpP (unknown origin)
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 797.94, ALogP 3.67, HBA 8, HBD 3, PSA 171.29, QED 0.18
Compound (SMILES): Cc1cc(C(=O)O)cc([C@@H]2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)c1.Cl
InChIKey: IQIOTYQKRSJOOF-ZMMUGRJVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): Cc1nc(Cl)sc1S(=O)(=O)NC(=O)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: JLLOKLIAXWOGKM-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 516.82, ALogP 5.8, HBA 6, HBD 2, PSA 101.15, QED 0.35
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCCC1
InChIKey: JFWUGOKLYGJDSO-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 230.27, ALogP 1.92, HBA 5, HBD 1, PSA 68.18, QED 0.85
Compound (SMILES): CCNC(=O)Cn1c(CCC(=O)O)nc2ccccc2c1=O
InChIKey: UCJCVCDCXXTLAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 303.32, ALogP 0.55, HBA 5, HBD 2, PSA 101.29, QED 0.81
Compound (SMILES): O=C1CCC(N2Cc3cc(NC(=O)C4=Cc5ccc(Br)cc5OC4)ccc3C2=O)C(=O)N1
InChIKey: PDLMVPIBYOAMMI-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.32, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIKey: KOQUVXYNNPZMFC-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.46, ALogP 3.13, HBA 8, HBD 1, PSA 104.05, QED 0.44
Compound (SMILES): CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: AQEMAIVZOAKYQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-RAF (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 504.95, ALogP 5, HBA 4, HBD 2, PSA 95.16, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OC
InChIKey: UTHDWNKMFHEKGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 315.41, ALogP 3.4, HBA 3, HBD 1, PSA 47.56, QED 0.93
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1cccc(C#N)c1
InChIKey: XOTLDNAVQQZBGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.35, ALogP 4.22, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cccnc32)c(F)c1
InChIKey: IRALAZOBAVZSHO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.32, ALogP 2.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): N#Cc1cc(NC(=O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)no1
InChIKey: GGEPPXFUDZOILN-QPUJVOFHSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 313.29, ALogP 2.37, HBA 5, HBD 1, PSA 95.05, QED 0.82
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)o4)cc3OC)nc2N1C1CCCC1
InChIKey: RGGAMSLOYJZUBD-JOCHJYFZSA-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 addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 562.68, ALogP 3.74, HBA 11, HBD 2, PSA 132.98, QED 0.42
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@@H](O)CCCCCCc2ccc(F)c(F)c2)[C@@H](O)[C@@H]1O
InChIKey: OEIIJENWPAHJRA-JYVUFNORSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.41, ALogP 0.87, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(C2CCCC2)ncn1
InChIKey: NXJJSHKQVUUHCY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 15.39 nM (pChEMBL 7.809999942779541)
Descriptors: MW 432.53, ALogP 3.26, HBA 7, HBD 4, PSA 110.86, QED 0.47
Compound (SMILES): C#C[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ROKMUCPLTAZLES-SJORKVTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 373.45, ALogP 1.71, HBA 4, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2nnsc2c1
InChIKey: QFWQVHZBLABPSP-ZROIWOOFSA-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 341.44, ALogP 2.83, HBA 6, HBD 2, PSA 79.27, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(F)cc5)cc4)ccc3[nH]1)CC2
InChIKey: SKZXJJNPPIVVMZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.6, ALogP 6.44, HBA 4, HBD 2, PSA 83.66, QED 0.26
Compound (SMILES): COc1ccc(Cn2cnc(C(F)(F)F)n2)nc1-c1cccc(OC(F)F)c1
InChIKey: NBVKGGNPLHTBGV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.31, ALogP 4.02, HBA 6, HBD 0, PSA 62.06, QED 0.59
Compound (SMILES): COc1ccc2nc(-c3cc4ccc(N5CCOCC5)cc4oc3=O)sc2c1
InChIKey: LRIFNWCPFJDDLW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 394.45, ALogP 3.91, HBA 7, HBD 0, PSA 64.8, QED 0.49