lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)C(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: RSCLYSXBPPXRCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 567.61, ALogP 5.95, HBA 4, HBD 1, PSA 38.82, QED 0.27
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IHTXJAFDKUQWOX-MCHASIABSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) by fluorescent polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.28, ALogP -1.41, HBA 10, HBD 3, PSA 145.61, QED 0.58
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(OC)c1
InChIKey: FOLAAYUIHOAKFV-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.57, ALogP 1.89, HBA 7, HBD 1, PSA 97.41, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)CC1
InChIKey: ZICKVWJPWJUWIN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.52, ALogP 2.42, HBA 8, HBD 2, PSA 113.4, QED 0.4
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CC(F)(F)C3)ncnc12
InChIKey: PIRHUQNBLNAPPR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 306.34, ALogP 3.31, HBA 5, HBD 0, PSA 41.91, QED 0.69
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: ZPEPOVOWGATPQP-NPJOGGKASA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 762.67, ALogP 5.68, HBA 6, HBD 4, PSA 139.62, QED 0.16
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: QCVWWSUUGKGBEM-LFCSJMILSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 862.79, ALogP 7.24, HBA 7, HBD 4, PSA 151.93, QED 0.12
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2cccc(=O)[nH]2)[C@@H](O)[C@H]1O
InChIKey: KNWDUAMBWOOTOA-YWSWHFDRSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 355.4, ALogP 0.62, HBA 7, HBD 4, PSA 130.05, QED 0.54
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)[nH]n1
InChIKey: YYZSRVLQHXAWQE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.62, ALogP 3.75, HBA 8, HBD 4, PSA 114.1, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)C4CN(C)C4)cc32)CC1.Cl
InChIKey: JPEUEFWRXWYYNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 567.78, ALogP 3.5, HBA 6, HBD 2, PSA 100.67, QED 0.4
Compound (SMILES): Cn1cnc(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)c1
InChIKey: YNIWUYZWNOCLQV-SHTZXODSSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 438.45, ALogP 4.8, HBA 3, HBD 2, PSA 62.71, QED 0.47
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: JMHMFMJZTZPCBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.45, ALogP 4.51, HBA 9, HBD 2, PSA 139.1, QED 0.44
Compound (SMILES): Oc1cccc(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: SWOVBPBKUPCUET-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 = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 402.58, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1F
InChIKey: RENGKIUAKCVHSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 334.33, ALogP 1.2, HBA 4, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc3cc(/C=C4/SC(=O)NC4=O)ccc3c2)n1
InChIKey: WYJJUCOAYOSRKI-VCHYOVAHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.46, ALogP 3.88, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): Cc1ccc(NC2CCNCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UTDZHTFBLCBKHG-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.53, ALogP 4.8, HBA 3, HBD 3, PSA 53.16, QED 0.59
Compound (SMILES): CCCCNc1cc(Oc2c(OC)cc3cc(C#N)ccc3c2OC)nc(Nc2ccc(C#N)cc2)n1
InChIKey: GRLNFDXTPLGTNE-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.56, ALogP 6.14, HBA 9, HBD 2, PSA 125.11, QED 0.25
Compound (SMILES): COc1cccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)c1
InChIKey: JLJXNSYNQKBEKE-MAEOIBBWSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.51, ALogP 3.85, HBA 8, HBD 2, PSA 120.84, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: VOQPWNXIIHUXDS-WOZXVHBHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1764.92
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC(O)(C3CC3)C2)n1
InChIKey: GMRUUZKFPKANSK-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 556.69, ALogP 2.11, HBA 9, HBD 4, PSA 147.99, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
InChIKey: DVQWSHWVEZYKKG-LCQMPJFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1158.42
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(N)(=O)=O)ccc32)cc1
InChIKey: AVDWTEWVNFTBCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 346.36, ALogP 1.07, HBA 5, HBD 1, PSA 106.77, QED 0.83
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: ZDXCHNZCVKMKQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.61, ALogP 4.94, HBA 9, HBD 2, PSA 110.51, QED 0.24
Compound (SMILES): Cc1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: GAALYPFFRFEPDU-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 = 1020.26 nM (pChEMBL 5.989999771118164)
Descriptors: MW 524.7, ALogP 8.02, HBA 8, HBD 0, PSA 71.69, QED 0.12
Compound (SMILES): Cc1oc2ccc(-c3cc(N)nc(N)c3)cc2c1C
InChIKey: PZRAWCBVDRNTDQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 253.3, ALogP 3.28, HBA 4, HBD 2, PSA 78.07, QED 0.7
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N(C)C)c(C3CC3)cc2=O)C2(CCCC2)C1
InChIKey: NKJAZSDAKURUEC-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 525.73, ALogP 4.56, HBA 5, HBD 1, PSA 82.85, QED 0.57
Compound (SMILES): CC(C)C1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CCO1
InChIKey: BMRJUCIWJZSBQP-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 569.63, ALogP 4.36, HBA 7, HBD 0, PSA 72.72, QED 0.42
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C(F)(F)F)ccc(N)c2F)C3)[C@@H](C)C1
InChIKey: OZRZEEUJBJSHEU-FUMNGEBKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (2 to 188 residues) (unknown origin) expressed in Escherichia coli assessed as inhibition of SOS mediated nucleotide exchange measured after 18 hrs by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 590.67, ALogP 4.43, HBA 7, HBD 1, PSA 87.82, QED 0.3
Compound (SMILES): Cc1n[nH]cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: DBXRXXABELOQNQ-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.42, ALogP 2.19, HBA 8, HBD 3, PSA 124.47, QED 0.66
Compound (SMILES): N#CC(CCNCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: OVNWEDVAMBIZAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 537.54, ALogP 5.36, HBA 5, HBD 2, PSA 62.53, QED 0.32
Compound (SMILES): [2H]C([2H])([2H])c1ccccc1NC(=O)c1cc(F)c(-c2cn(C)c(C(C)(C)O)n2)cc1O[C@@H](C)C(F)(F)F
InChIKey: JGGJFEOIKVIQJV-FVELLDLOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.225 nM (pChEMBL 9.649999618530273)
Descriptors: MW 479.47, ALogP 5.34, HBA 5, HBD 2, PSA 76.38, QED 0.47
Compound (SMILES): Cc1cnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)nc1
InChIKey: SDJBWTCQZVWJDR-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.91, ALogP 4.47, HBA 8, HBD 2, PSA 108.52, QED 0.44
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: PDXLOUMORQVBME-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.43, ALogP 2.81, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCc2cn(nn2)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: ZTEFZLXCKMSXDP-HLPFYSDJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.75, ALogP -0.86, HBA 9, HBD 5, PSA 210.51, QED 0.26
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(N2CCOCC2)nc(Nc2ccc(C#N)cc2)n1
InChIKey: LLRQYUARMPXJOQ-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.54, ALogP 4.76, HBA 10, HBD 1, PSA 125.55, QED 0.37
Compound (SMILES): COc1cc2ncnc(NCCc3cnc(NC(=O)Nc4ccccc4)s3)c2cc1OC
InChIKey: YRWLMJGCYQGYBC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.52, ALogP 4.4, HBA 8, HBD 3, PSA 110.29, QED 0.36
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5ccccn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: JTQRUTOOBVHPEP-WHFPJXDESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING incubated for 60 mins measured by competitive TR-FRET assay
Measurement: EC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 618.39, ALogP -0.43, HBA 16, HBD 5, PSA 261.92, QED 0.23
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(N3CCCC3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: IRRVKNOFBAJZFP-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 590.01, ALogP 5.34, HBA 9, HBD 4, PSA 144.98, QED 0.23
Compound (SMILES): COc1cccc2cnc(Nc3cnn(C)c3)nc12
InChIKey: NMCYTQGIPVWTRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.28, ALogP 2.12, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4cccnc4)cc3F)n2)cc1
InChIKey: YIIYJSXJFWMMLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO
InChIKey: OYAGFGGHWUMKNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.96, ALogP 4.53, HBA 8, HBD 3, PSA 109.89, QED 0.17
Compound (SMILES): O=C(NCCn1cncn1)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VHCCLDQALDOGAX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.44, ALogP 4.15, HBA 4, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): CCOc1nc(-c2n[nH]c(=O)[nH]2)cc2ccccc12
InChIKey: RHTTUBBYQVKYBV-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.26, ALogP 1.71, HBA 4, HBD 2, PSA 83.66, QED 0.75
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCNC3)nc12
InChIKey: JKZAUJQBWYEEJY-CQSZACIVSA-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.48, ALogP 2.61, HBA 8, HBD 3, PSA 95.82, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)N4CCOCC4)cc3)nc12
InChIKey: LSZHKESQLYZZEJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 420.52, ALogP 2.88, HBA 7, HBD 2, PSA 106.26, QED 0.57
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3cc(OCC4CCOCC4)c(C(=O)OC)cc3c2)cc1
InChIKey: HIZVLFFVGKLNNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 3274 nM (pChEMBL 5.489999771118164)
Descriptors: MW 539.69, ALogP 5.85, HBA 6, HBD 0, PSA 82.14, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(F)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](CCCNC(=N)N)NC1=O
InChIKey: SUYHEFIEENRJLM-CUZNLEPHSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1508.75
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3ccc(N4CC(N)C4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: DLYFJJRSGGJLKG-RKCFAAOBSA-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 465.49, ALogP 1.38, HBA 10, HBD 3, PSA 137.57, QED 0.4
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(Cl)c2)nc1OCCO
InChIKey: XLVGICCPIJYDIF-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 387.82, ALogP 3.55, HBA 7, HBD 2, PSA 99.72, QED 0.64
Compound (SMILES): Cc1nn(C)cc1CNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: WAISYKBXNQUCJY-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 466.51, ALogP 5.18, HBA 3, HBD 2, PSA 62.71, QED 0.41
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC(O)C(F)(F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: KMBUUHMXJAKKQK-JGHKVMFLSA-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 535.52, ALogP 4.15, HBA 6, HBD 1, PSA 74.49, QED 0.48
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CCc1ccco1
InChIKey: ZWDRSWWQYGLOOM-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 334.38, ALogP 2.8, HBA 7, HBD 2, PSA 108.78, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)Oc1cccc(Cl)c1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OPWOKOAKNHLWIH-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 434.8, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): CN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2[C@H](NC(=O)c2cn(C(C)(C)C)nn2)C1
InChIKey: UQBXNYTXHLBRME-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 500.61, ALogP 2.93, HBA 10, HBD 2, PSA 118.68, QED 0.43
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1
InChIKey: AHJDUNHFLKSMLO-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.39, ALogP 5.14, HBA 5, HBD 1, PSA 44.29, QED 0.59
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XVAYHRPRKMCMBM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 364.43, ALogP 3.94, HBA 4, HBD 1, PSA 79.19, QED 0.72
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3C[C@H]4C[C@@H]3CO4)nc2N2CCC3(CC2)CC3)c1
InChIKey: FVAXICNUUAWHAP-NHCUHLMSSA-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 539.7, ALogP 3.77, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): Cc1nc2c(C(CN3CCC3)C(=O)N3CC4=C(C3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)cccc2s1
InChIKey: RWXATSKGEKQXIF-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 566.71, ALogP 3.01, HBA 8, HBD 0, PSA 92.28, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2)n3C(C)C)cc1
InChIKey: HAWUMZNRZQYNMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at N-terminal GST tagged human RORgamma LBD using fluorescein-D22 as coactivator incubated for 60 mins by Lanthascreen TR-FRET assay
Measurement: EC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.63, ALogP 5.54, HBA 4, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): NC(=O)C1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: XDXZHIQVJAQRGY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP incubated for 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 601.67, ALogP 1.95, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): CCc1cc(N(C)CC2CC2)c2ccc(OCc3cncc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
InChIKey: FVPNBAREIIWDGT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 559.68, ALogP 5.33, HBA 10, HBD 1, PSA 112.8, QED 0.25
Compound (SMILES): CC(C)c1nnc(CCNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey: VCSVWIWFUOSSGV-KJOWIKPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1183.45
Compound (SMILES): CCC(CCc1c[nH]cn1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: YZTDHHGFZAWKLD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity preincubated with NADPH regenerating system for 10 mins followed by substrate addition incubated for 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.42, ALogP 4.67, HBA 3, HBD 3, PSA 69.14, QED 0.61
Compound (SMILES): COc1ccccc1-c1cccc2c1CN(c1ccccc1)C2=O
InChIKey: KJSMOXWXNPSJEC-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 315.37, ALogP 4.52, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)Cn4nc(C#N)cc4C(N)=N3)c2)cn1
InChIKey: ITBUOSMBIYYJMH-FQEVSTJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.41, ALogP 1.58, HBA 9, HBD 2, PSA 144.1, QED 0.65
Compound (SMILES): COCCn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: DZQAXEAKXGRYJA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.54, ALogP 4.31, HBA 5, HBD 1, PSA 77.4, QED 0.48
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ncccc3n2)c1
InChIKey: QERYJLDOITZYLY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.47, ALogP 3.86, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): COCC1(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1
InChIKey: KPJXVJNLYDLPKW-SHTZXODSSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 428.45, ALogP 5.04, HBA 2, HBD 2, PSA 54.12, QED 0.58
Compound (SMILES): CC1CN(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)C1
InChIKey: WTBYDLCMFZRFDX-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 497.52, ALogP 3.96, HBA 6, HBD 0, PSA 63.49, QED 0.53
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)CCCc1ccc(I)cc1
InChIKey: MPMXZSLIHIRWNX-NSHDSACASA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 404.2, ALogP 1.06, HBA 3, HBD 3, PSA 109.49, QED 0.56
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: WBEJCCGEPAUKRA-ASVWTAOFSA-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 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 798.2, ALogP 6.02, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): CC(c1cccc(N2CCNCC2)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-c3ncco3)c(F)c1)C2
InChIKey: UYPNUHOLVDLYMX-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 533.63, ALogP 4.14, HBA 7, HBD 1, PSA 91.57, QED 0.4
Compound (SMILES): C[C@@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: POOPWCAXWDEVRF-SNVBAGLBSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): O=C(NC1CC1)c1ccc(-c2cnccc2-c2ccccc2)cc1
InChIKey: UDUQHIRQCAIXKO-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 314.39, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cn1cc(-c2cnc(N)n3nc(-c4ccccn4)nc23)ccc1=O
InChIKey: USUFLURSSLHPRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 319.33, ALogP 1.13, HBA 8, HBD 1, PSA 103.99, QED 0.59
Compound (SMILES): O=C(C(O)c1n[nH]c2ccccc12)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: MBDHOKDYROVORD-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.52, ALogP 1.21, HBA 7, HBD 2, PSA 125.06, QED 0.54
Compound (SMILES): CNCC(F)(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(Cl)c1
InChIKey: KCDHOXXUCPMNOX-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522, ALogP 2.34, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccccc3N)cc1CC2
InChIKey: MNSOFZKSMXKNRM-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.62, ALogP 4.37, HBA 7, HBD 3, PSA 110.52, QED 0.31
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)NCCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: WXLOJRYGSIFGCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 700.88, ALogP 2.73, HBA 10, HBD 5, PSA 198.31, QED 0.16
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIKey: RMUWDCKNZVOFLM-QGQQZZQASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 462.59, ALogP 4.63, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N3Cc4cnc(C(O)c5cccc(N6CC7(CN(C)C7)C6)c5)cc4C3)ccc2c1
InChIKey: PJRFBSGTFIZYDJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 556.69, ALogP 3.78, HBA 7, HBD 1, PSA 86.21, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: PPQPMOHHJFVTII-OPHJYBJGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 808.74, ALogP -3.48, HBA 12, HBD 12, PSA 381.99, QED 0.05
Compound (SMILES): Cc1noc(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)n1
InChIKey: FNYUBIICXFIDCN-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 454.45, ALogP 4.83, HBA 4, HBD 2, PSA 83.81, QED 0.44
Compound (SMILES): Oc1ccc(-c2cc3c(CN4CCC5(COC5)C4)c(O)ccc3o2)cc1
InChIKey: QVXCPPOPYYJCBN-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.4, ALogP 3.73, HBA 5, HBD 2, PSA 66.07, QED 0.75
Compound (SMILES): O=C(O)Cn1nc(Cc2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)c2ccccc2c1=O
InChIKey: BBFYUERUHDXHMZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.78, ALogP 3.5, HBA 6, HBD 2, PSA 110.1, QED 0.48
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccn[nH]2)[nH]c2ccccc12
InChIKey: AGNBVWJDYRFJDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.36, ALogP 3.97, HBA 3, HBD 2, PSA 87.61, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: FGQGLNSXKGFPEV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.42, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(S(=O)(=O)[C@@H]3CCC(F)(F)C3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: DIRZJEPILBAUSB-HXUWFJFHSA-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.67, ALogP 4.25, HBA 8, HBD 3, PSA 124.52, QED 0.44
Compound (SMILES): N#CCc1ccc(CNC(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)cc1
InChIKey: AOWAXLKXDXGLCA-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 511.63, ALogP 3.88, HBA 6, HBD 2, PSA 111.25, QED 0.52
Compound (SMILES): COc1ccccc1-c1cc(CCN(C)C)ccc1Cl
InChIKey: BBZITZYOZCKXED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 289.81, ALogP 4.12, HBA 2, HBD 0, PSA 12.47, QED 0.82
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(NC(C)=O)n3)nn2)[C@H]1O
InChIKey: VFZLRWMYZSATSN-QDJFXJLCSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 693.67, ALogP 0.74, HBA 16, HBD 4, PSA 204.68, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(F)c(O)c(F)c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: IOJSJTBXXZHPBV-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.49, ALogP 2.81, HBA 5, HBD 2, PSA 89.95, QED 0.67