lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(O)CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1
InChIKey: RQJDPSBBHHYXOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 342.83, ALogP 3.63, HBA 4, HBD 2, PSA 65.04, QED 0.75
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC(F)(F)C2)c1)c1ccncc1N1CCC2(CC1)CC2
InChIKey: CDZUQEBGBISPDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 490.58, ALogP 4.13, HBA 5, HBD 1, PSA 82.61, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2cc(N(C)C)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: WMFZUZJKTQEPGY-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 534, ALogP 5.41, HBA 8, HBD 3, PSA 107.68, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@@]3(Cc4nncn4C)CCOC3)c2)nc(C2CC2)n1
InChIKey: CMRYZSYVBJQHPB-HSZRJFAPSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 2.94, HBA 7, HBD 1, PSA 94.82, QED 0.66
Compound (SMILES): C/C=C/CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1C
InChIKey: IMVSOTHSTUMFCM-IDOMTICXSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 24.41 nM (pChEMBL 7.610000133514404)
Descriptors: MW 450.51, ALogP 2.6, HBA 5, HBD 1, PSA 78.41, QED 0.61
Compound (SMILES): CS(=O)(=O)C1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: PLDVVTCRXXIJNN-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 402.48, ALogP 1.02, HBA 8, HBD 1, PSA 118.04, QED 0.79
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cnn3cccnc23)c1
InChIKey: YNXVFDJXKBFLFQ-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.41, ALogP 2.46, HBA 7, HBD 1, PSA 90, QED 0.59
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(F)(F)c2ccccc2C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: RKYAOGLMTDTJKX-GKCIPKSASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 625.51, ALogP 4.44, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): CCc1cc(NCCCN(C)C)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: FONMLCSKUKTWFE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 576.71, ALogP 4.85, HBA 11, HBD 2, PSA 124.83, QED 0.21
Compound (SMILES): CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)S1(=O)=O
InChIKey: WBOYUDKCKRWVNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.57, ALogP 2.13, HBA 9, HBD 2, PSA 115.96, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@H]2O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JEFQWMUHPVPCQG-FEYUSZKJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin receptor-mediated cell adhesion to vitronectin in human WM 266-4 cells preincubated for 30 mins followed by VN substrate addition and measured after 1 hr by crystal violet based staining method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 908.87, ALogP -3.63, HBA 16, HBD 13, PSA 393.63, QED 0.04
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccccc3)n2)c1
InChIKey: GHEKKLAAPQPHPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 506.61, ALogP 3.92, HBA 9, HBD 2, PSA 110.51, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(/C(C)=N/NC(=N)NCCc3ccc(Cl)cc3)c2c1
InChIKey: ADNQBSQTMAGKMD-DHRITJCHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 7686 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.88, ALogP 3.91, HBA 3, HBD 4, PSA 85.29, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)NO
InChIKey: JGYOIFSDRONLHJ-FPYGCLRLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf21 insect cells using RHK-K(Ac)-AMC as substrate measured after 60 mins by fluorescence plate reader assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 399.76, ALogP 4.52, HBA 3, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccc(C)cn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: LQBSYSARQUCLON-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 515.55, ALogP 3.65, HBA 10, HBD 3, PSA 133.23, QED 0.31
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C(F)(F)F)c3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIKey: WCSQSPGROIHZGA-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 = 25.77 nM (pChEMBL 7.590000152587891)
Descriptors: MW 575.6, ALogP 5.03, HBA 12, HBD 0, PSA 120.86, QED 0.15
Compound (SMILES): CCCN(CCC)c1ccc(C=O)cc1Cl
InChIKey: OMRLVJXGCODSRT-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A3 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 239.75, ALogP 3.78, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)O)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: HJCGBPRSTPDYAA-MYKRZTLLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 742.09, ALogP 4.76, HBA 7, HBD 4, PSA 160.13, QED 0.15
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3c(ccc4ccccc43)nc12
InChIKey: JMGMZEWBNMEOPI-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 2.83, HBA 5, HBD 1, PSA 66.71, QED 0.43
Compound (SMILES): C[C@@H](CN1CCC(N2CCNC2=O)CC1)NC(=O)c1ccc(F)cc1
InChIKey: JLMSUXMYGBGOQU-ZDUSSCGKSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.42, ALogP 1.43, HBA 3, HBD 2, PSA 64.68, QED 0.85
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1
InChIKey: SRNFVCNJJZSQRN-ICCFGIFFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.58, ALogP 3.75, HBA 7, HBD 1, PSA 93.25, QED 0.52
Compound (SMILES): COc1cc(N2CCNCC2)ccc1NC(=O)c1cnn2ccc(N3CCC[C@@H](N)C3)nc12
InChIKey: QNKHGSBQGVFHPJ-MRXNPFEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 450.55, ALogP 1.33, HBA 9, HBD 3, PSA 113.05, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@@H](CO)C(N)=O
InChIKey: AUJZFYKELDELPE-DAPVHDTESA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1761.04
Compound (SMILES): C[C@H](CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: YEAGOGOEIFFMPY-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.68, ALogP 4.22, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): COC(=O)CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: JRLLLZDMVNNKGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.44, ALogP 3.94, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIKey: MOMVRGTZHBPTOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.6, ALogP 2.05, HBA 8, HBD 2, PSA 104.23, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LXVNYMAANDMBNJ-FTJBHMTQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 542.64, ALogP 1.78, HBA 5, HBD 7, PSA 183.42, QED 0.07
Compound (SMILES): COc1cc(N2CCN(C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: JNXCKDFIIQMVMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 581.06, ALogP 5.03, HBA 10, HBD 2, PSA 100.44, QED 0.28
Compound (SMILES): COC[C@H](C)Nc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccnc1
InChIKey: WOXOFWURAFDFRN-SFHVURJKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 3.52, HBA 7, HBD 2, PSA 109.34, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: SIQWBYVJMAUDSU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.66, ALogP 2.59, HBA 8, HBD 3, PSA 124.1, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCC(=O)O)c2)o1
InChIKey: ZEZWYJNBZXLUJF-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 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 414.47, ALogP 4.63, HBA 6, HBD 3, PSA 100.28, QED 0.39
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(C3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: YZCAJFFLLJZRBX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 479.63, ALogP 4.19, HBA 7, HBD 3, PSA 99.61, QED 0.55
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H]6NCCO[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: OXLJYPWFGJOCNS-IZZNHLLZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 582.63, ALogP 3.07, HBA 8, HBD 1, PSA 84.75, QED 0.48
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(F)c(/C=C/C(=O)O)c(F)c2)N1CC(C)(C)F
InChIKey: KDPDIUIZGINQFQ-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cc(Br)c(-c3ccccc3F)cc2=O)CC1
InChIKey: WMXOIJZZLNHXRE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.41, ALogP 4.4, HBA 4, HBD 1, PSA 62.54, QED 0.53
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: LUVILUYVBUMMRG-JZHXPYGKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5.015 nM (pChEMBL 8.300000190734863)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@H](c4ncn[nH]4)C2)CN3)c1F
InChIKey: WIGROTXXZJZZAY-SAHAZLINSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 455.93, ALogP 3.57, HBA 6, HBD 3, PSA 112.82, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCNC(=N)N)NC1=O
InChIKey: WGJZVJLJNHFMQY-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1520.79
Compound (SMILES): O=c1[nH]nc(-c2cccnc2)[nH]1
InChIKey: JVOIBEVPZKHMKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 125892.54 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 162.15, ALogP 0.16, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1CCc2c(cnn2S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIKey: IMSAYNQSLURTHK-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.49, ALogP 1.51, HBA 8, HBD 1, PSA 110.96, QED 0.63
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC(F)(F)C3)c1
InChIKey: VIDQDYZAMJHEDA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 580.7, ALogP 4, HBA 8, HBD 4, PSA 136.55, QED 0.37
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)S(C)(=O)=O)C(C)C
InChIKey: OTKMVUQTRQFYKO-CPXJOBDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3549.96
Compound (SMILES): CC(NC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C1CCOC1
InChIKey: SKJQOOSKQDJPIH-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.51, ALogP 5.36, HBA 2, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): Cl.N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: JMXAMLCSQCCYNP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate in presence of NADPH incubated for 15 to 45 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): C#CCn1nc(/C=C/c2cccc(O)c2)oc1=O
InChIKey: BMSDTXDTADVXAZ-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.23, ALogP 1.35, HBA 5, HBD 1, PSA 68.26, QED 0.82
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JAGXIHCQPTVHLD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes by competitive binding assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 942.31, ALogP 7.92, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(-c4ccccc4)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: OFRXIISDUHNWSX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.53, ALogP 4.61, HBA 6, HBD 1, PSA 86.35, QED 0.44
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3cc(C(F)(F)F)ccc3c2=O)C2(CCCC2)C1
InChIKey: JFZLVRVTOBLBOF-ADRQNKRLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.5, ALogP 5.13, HBA 4, HBD 1, PSA 62.54, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1cccc(F)c1)CC2=O
InChIKey: XTXCAEHXXGPLNS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 326.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCNc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2c1[nH]c1cc(C#N)ccc12
InChIKey: SOULGTCSZJACLW-OAHLLOKOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FL- IPTSPITTTYFFFKKK peptide as substrate in presence of ATP incubated for 60 mins by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 383.43, ALogP 2.86, HBA 5, HBD 4, PSA 113.83, QED 0.52
Compound (SMILES): O=C(O)c1c(O)cccc1CCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: XCVWIWZWCXBMOJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 446.59, ALogP 6.51, HBA 4, HBD 3, PSA 82.45, QED 0.29
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2ccc(Br)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: LKPYKSXKGDSUCW-IGNZVWTISA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.43, ALogP 3.77, HBA 6, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: JNHGVASGPZWRKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 537.59, ALogP 4.49, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cccc(S(N)(=O)=O)c2)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: GKUMHSPZSVAFDN-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 565.54, ALogP 2.73, HBA 10, HBD 5, PSA 201.9, QED 0.23
Compound (SMILES): O=C(Nc1ccc(CNCCO)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: OLILDLLDSXDXPI-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/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 502.13 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.86, ALogP 3.74, HBA 4, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): OCCN(CCO)c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: DUFOKEKRNQSOSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 435.44, ALogP 0.78, HBA 10, HBD 2, PSA 112.66, QED 0.53
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NC2CCCCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: ZUTRXGBJBIHKJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 520.59, ALogP 6.67, HBA 9, HBD 2, PSA 125.11, QED 0.26
Compound (SMILES): O=C(NC1CCN(CC2CC2)C1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: PMCDRQWMEQBGOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 585.52, ALogP 4.95, HBA 6, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): O=C(N1CC(C2CC2)C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: BIKUEELMPNLZGF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.59, ALogP 3.37, HBA 5, HBD 1, PSA 78.67, QED 0.76
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3nccc(N)n3)nn2)[C@H]1O
InChIKey: XTIIUTQBMPGRDK-KGRZPOHYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 651.63, ALogP 0.36, HBA 16, HBD 4, PSA 201.6, QED 0.19
Compound (SMILES): CCN1CCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CC1
InChIKey: KHUROUWGGSDWFD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1086.7 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.68, ALogP 3.43, HBA 8, HBD 3, PSA 96.86, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(C2CCCCC2)c(C(F)(F)F)[nH]c1=O
InChIKey: BKFWRXMJYUUZGQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 496.53, ALogP 6.68, HBA 3, HBD 2, PSA 71.19, QED 0.42
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccncc2=O)C(C)(C)C1
InChIKey: HZOMVNLYYFCUCI-PLEWWHCXSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.54, ALogP 2.84, HBA 5, HBD 1, PSA 75.43, QED 0.84
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: SRERQGKNOHACNO-CEUCYRDJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 395.35, ALogP 3.76, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(Nc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn3cccc23)n[nH]1
InChIKey: VZHMSLQLNHOPND-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 530.63, ALogP 5.76, HBA 8, HBD 4, PSA 126.02, QED 0.16
Compound (SMILES): Cc1ccnn1CCCOc1cc(N2CCOC3(COC3)C2)ncn1
InChIKey: ALYBZGIJTIELKM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.4, ALogP 1.06, HBA 8, HBD 0, PSA 74.53, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=N)(=O)C3COC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: OFRXBGCWPMOBKQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 560.67, ALogP 4.46, HBA 8, HBD 2, PSA 111.51, QED 0.54
Compound (SMILES): CC(O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: AZCQLKWMVGSFGP-RCWADLFESA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(C)(C)CO)cc2N2CCC3(CC2)CC3)c1
InChIKey: CXUSMVPIHKMUIY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 528.72, ALogP 4.58, HBA 6, HBD 4, PSA 110.77, QED 0.4
Compound (SMILES): O=C(NCc1ccc2cc[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: BMIRJIGEWDIPRZ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.34, ALogP 2.11, HBA 4, HBD 2, PSA 79.26, QED 0.61
Compound (SMILES): Cc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)C2CCCCC2)cc1
InChIKey: KZNDRPVEAKPLDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.42, ALogP 4.75, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): CC(C)CC#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(C(N)=O)c1
InChIKey: CGFYZNPAXTVLTD-WKILWMFISA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 314.43, ALogP 2.9, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): O=C(NC1(CO)CCC1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: QSCDLLAVIRZWGG-GASCZTMLSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCCC2)n1
InChIKey: YTYMOBLCWSWQIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.65, ALogP 2.75, HBA 8, HBD 3, PSA 127.76, QED 0.49
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1c(O)nn2c1CCCC2
InChIKey: BVDZLMVPCLOVRD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 405.35, ALogP 4.4, HBA 4, HBD 2, PSA 67.15, QED 0.5
Compound (SMILES): Nc1cc(-c2ccc3ncnn3c2)cc(N)n1
InChIKey: CRNSIQWSEYGIRS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 226.24, ALogP 0.96, HBA 6, HBD 2, PSA 95.12, QED 0.64
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1
InChIKey: SWGBGQADKNKSOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.68, ALogP 5.27, HBA 10, HBD 1, PSA 112.5, QED 0.31
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@H]2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-QFIPXVFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): O=C(CCc1cnc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OGWLXTVCBCGRKS-HFXSLSFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): Cl.NC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: GXGRGBGFWFTEBE-XFULWGLBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.53, ALogP 1.08, HBA 9, HBD 4, PSA 138.91, QED 0.43
Compound (SMILES): O=C1CC(C(=O)NCCO)CC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2
InChIKey: RTTSGYSVDBVDGF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 479.92, ALogP 2.94, HBA 8, HBD 4, PSA 128.85, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PPJPEKWYFOGKEW-SHQZCWFUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1331.57
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccn1
InChIKey: LAQJTKLSILUVRF-DHZHZOJOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 345.36, ALogP 4.41, HBA 4, HBD 1, PSA 85.13, QED 0.42
Compound (SMILES): O=C(NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cccs1
InChIKey: YZLMIPLGBIOZGN-RIYZIHGNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.46, ALogP 4.71, HBA 6, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC3(C)COC3)nc2N2CCC3(CC2)CC3)c1
InChIKey: DTBCMVSGBFQAAK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 527.69, ALogP 3.99, HBA 7, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): NCC(O)CNC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VDOZBPAEQOJZFP-RRNIMWOJSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 417.43, ALogP 3.18, HBA 3, HBD 4, PSA 91.14, QED 0.5
Compound (SMILES): Fc1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCOC3)C2)cc1
InChIKey: QVWZEWKYWRNFNJ-WTQRLHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 417.55, ALogP 4.3, HBA 5, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3cc(N4CCOCC4)ncn3)cc2)cc1
InChIKey: DXHCGTRIJGZYRQ-QHCPKHFHSA-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 incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.57, ALogP 2.71, HBA 7, HBD 3, PSA 142.78, QED 0.46
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CCO3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: UYNZEYQXMVGFET-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 8.111 nM (pChEMBL 8.09000015258789)
Descriptors: MW 417.47, ALogP 1.98, HBA 6, HBD 3, PSA 100.52, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)CC1
InChIKey: QLWXDBBMLZIYCA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 481.39, ALogP 3.57, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: FAFWESFTSCEBKO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 470.6, ALogP 2.95, HBA 7, HBD 1, PSA 91.84, QED 0.72
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3ccncc3c2=O)C2(CCCC2)C1
InChIKey: KMNYIHSPCMTVTC-XESZBRCGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.49, ALogP 3.51, HBA 5, HBD 1, PSA 75.43, QED 0.77