lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)[C@H]1CNC[C@@H]1F
InChIKey: ZLCHHRCFEXLMDB-AWRGLXIESA-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 570.51, ALogP 4.72, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCN5CCCC5C4)c3)nc2C1
InChIKey: IGFZRHFMTBYQLC-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 558.66, ALogP 3.2, HBA 9, HBD 1, PSA 115.9, QED 0.38
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2cccc([N+](=O)[O-])c2)c(Oc2ccc(O)c(O)c2)c1
InChIKey: RCDMZAOEGXOBKY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.63, ALogP 4.94, HBA 9, HBD 5, PSA 180.13, QED 0.08
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn(C)nc3Cl)nc2n1C
InChIKey: ITGCTDVHLUELBE-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.86, ALogP 2.54, HBA 9, HBD 2, PSA 113.61, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(OCCC(F)(F)F)n1
InChIKey: BEHDRQNUPGEQRY-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 556.61, ALogP 4.09, HBA 7, HBD 3, PSA 120.86, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JXIRRBVKXDGYHE-CCQWGCFNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 stably expressed in cells with train pulses to -20 mV at 0.1 Hz and holding potential of -95 mV by Qube-automated patch clamp assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 3512.27
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(C(=O)O)ccc2C(F)(F)F)CC1
InChIKey: CKRSLAQAGTYJSR-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.36, ALogP 3.07, HBA 4, HBD 2, PSA 72.46, QED 0.87
Compound (SMILES): CC1(NS(=O)(=O)c2cccc(NC(=O)c3cccnc3N3CCC4(CC3)CC4)c2)CCC1
InChIKey: LBABNUGTAGNNQW-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.6, ALogP 3.94, HBA 5, HBD 2, PSA 91.4, QED 0.69
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)n1nncc1COc1ccc2ccccc2c1-c1c(OCc2cnnn2[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)ccc2ccccc12
InChIKey: DCVQYHUGOBPBKD-CXNSMIOJSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 850.94, ALogP 8.88, HBA 12, HBD 2, PSA 164.06, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: OJQURLAXIVHJNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9669 nM (pChEMBL 5.010000228881836)
Descriptors: MW 555.48, ALogP 5.27, HBA 7, HBD 2, PSA 115.04, QED 0.17
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NCCCO)nc(Nc2ccc(C#N)cc2)n1
InChIKey: PWCFRKNZTKLXFO-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.53, ALogP 4.72, HBA 10, HBD 3, PSA 145.34, QED 0.26
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(=O)N(C2CCOCC2)C3)cc1
InChIKey: WEAJBHADGPXYTO-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 456.61, ALogP 4.24, HBA 4, HBD 0, PSA 66.92, QED 0.63
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)c(Cl)c1
InChIKey: QWQLAYGIWUDXCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 454.93, ALogP 4.49, HBA 5, HBD 0, PSA 63.41, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2-c2ccccc2)cc1Cl
InChIKey: DHQVXNVVAMONAO-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.87, ALogP 4.56, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): CCn1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)cnc21
InChIKey: AGCVOUOPKQGFRZ-ACVCQEAVSA-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 483.66, ALogP 3.74, HBA 7, HBD 1, PSA 93.25, QED 0.68
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)[C@H](C)NC(=O)[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)C(C)C
InChIKey: WXEMCNHTTFLYEA-ZRQFLJNXSA-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 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 3499.88
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)c1
InChIKey: PKXMJMLZIWRMGV-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 564.73, ALogP 3.13, HBA 7, HBD 4, PSA 144.91, QED 0.37
Compound (SMILES): O=C(CCCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: WSCBMCCISYODBR-XKZIYDEJSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibitory Activity Assay: Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 558.55, ALogP 3.54, HBA 6, HBD 4, PSA 137.98, QED 0.18
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccc(Cl)cc1Cl)CC2=O
InChIKey: XTHVNZRSOYFOIJ-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 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 377.27, ALogP 6.04, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)ccc2F)CCO1
InChIKey: PWPCECZIAGFXNI-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 546.67, ALogP 3.42, HBA 7, HBD 3, PSA 111.21, QED 0.47
Compound (SMILES): Cc1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)nc(N)nc2[nH]1
InChIKey: MWUBYBSKWWPCAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 455.49, ALogP 4.33, HBA 6, HBD 3, PSA 109.82, QED 0.37
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2cccc(Br)c2)nc1OCCO
InChIKey: DHUJQOPDPSJGIF-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 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.27, ALogP 3.66, HBA 7, HBD 2, PSA 99.72, QED 0.59
Compound (SMILES): CC1NC(=O)[C@@H]2CC2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(Cl)c4n3C3CC3)cc3ccc1nc32
InChIKey: KSRIRFYXGRVHIQ-NHFPRBITSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectrophotometric based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 664.2, ALogP 6.63, HBA 7, HBD 2, PSA 111.07, QED 0.26
Compound (SMILES): CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: DAYOICKCVBMUPS-ULAWRXDQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human GAA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 min followed by substrate addition and measured after 30 min by fluorescence spectrophotometer analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 191.23, ALogP -2.23, HBA 5, HBD 4, PSA 84.16, QED 0.4
Compound (SMILES): CCCC1CCN(c2ncccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: NOECQFVEQMUNTF-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 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 470.64, ALogP 4.53, HBA 5, HBD 1, PSA 82.61, QED 0.64
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2Cl)n1
InChIKey: HRQKWURUNHJHDG-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 412.84, ALogP 3.64, HBA 7, HBD 3, PSA 120.17, QED 0.44
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cc[nH]c6)CC5)cc4)CC3)c2c1
InChIKey: KDCGBMMDCPCVDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.79, ALogP 6.39, HBA 5, HBD 2, PSA 82.16, QED 0.15
Compound (SMILES): O=C(C(c1cccc(Cl)c1)C1CCCN1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: NDUWZCIJLSJAON-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.05, ALogP 2.79, HBA 6, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SXNRRLVZUSMTQE-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.24, ALogP 5.22, HBA 2, HBD 2, PSA 61.96, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: MDKZFBOJIAEWCT-WOJBJXKFSA-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 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.71, ALogP 2.77, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC[C@H]4C(N)=O)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: IDSGZHKCQBRAEY-NLFFAJNJSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 615.7, ALogP 2.33, HBA 10, HBD 3, PSA 168.14, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(-c1cnccn1)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: VEPRSCMQTDEZGL-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 528.55, ALogP 2.9, HBA 11, HBD 2, PSA 137.33, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCc1ccccc1
InChIKey: MRNIWNSCQKGDOR-NSJYEVAZSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at wild type CMKL1 (unknown origin) expressed in COS-7 cells assessed as increase in calcium flux measured for 40 sec by Fluo-2 AM dye based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 918.07, ALogP 0.4, HBA 10, HBD 9, PSA 284.25, QED 0.05
Compound (SMILES): CC(C)CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1C
InChIKey: CDFHCXNQPYQRFI-KRWDZBQOSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.53, ALogP 2.68, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4F)C3)n2)CC1
InChIKey: FGKPJQMABSZHDA-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 564.09, ALogP 3.06, HBA 9, HBD 3, PSA 122.38, QED 0.38
Compound (SMILES): Cc1nc2c(C(O)C(=O)N3Cc4cn(S(=O)(=O)c5cnc6c(c5)OCCO6)cc4C3)cccc2o1
InChIKey: VPOZRNVDQIQZGI-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.5, ALogP 1.92, HBA 10, HBD 1, PSA 136.99, QED 0.45
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N(CC)CC)nc5c4)n3)nc2)CC1
InChIKey: VGUSDTHMMMIGPF-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 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 529.62, ALogP 3.99, HBA 9, HBD 1, PSA 103.27, QED 0.36
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: KLRBDAQWQUIZNF-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of glycine and L-glutamate by two-electrode voltage-clamp method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.33, ALogP 1.65, HBA 4, HBD 3, PSA 105.56, QED 0.75
Compound (SMILES): CN(C)c1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: UEBFXJYEPAHLFL-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 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 339.79, ALogP 3.26, HBA 5, HBD 2, PSA 84.81, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIKey: YGKMVNAZUALJON-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 461.56, ALogP 3.47, HBA 6, HBD 1, PSA 84.66, QED 0.58
Compound (SMILES): CC(C)n1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: FJOJQWFVZWXLMT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.54, ALogP 5.25, HBA 4, HBD 1, PSA 68.17, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(O[C@H]3CC[C@@H](O)C3)ccn2)c1
InChIKey: WZDBZGPIKISDJR-LZQZEXGQSA-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 421.5, ALogP 3.1, HBA 7, HBD 2, PSA 102.16, QED 0.61
Compound (SMILES): CN(C)c1nc(=O)n(-c2ccccn2)c2cc(Cl)ccc12
InChIKey: ZUMRTFCOIMEKCL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.75, ALogP 2.5, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): C[C@]1(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C[C@@H](O)C1
InChIKey: ROOKHZSJOGXCJD-GQZBANDASA-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 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc3cccnc23)c(N2CCC3(CC2)CC3)c1
InChIKey: JGMLXWRUJAOTMW-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 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 435.55, ALogP 4.27, HBA 5, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CSc1cc(C)n(C)c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: LPOCJCOWEKHFMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 521.47, ALogP 5.09, HBA 7, HBD 0, PSA 71.58, QED 0.45
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(Cl)c1
InChIKey: YUUXITWSLZIKSQ-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 539.99, ALogP 2.54, HBA 6, HBD 1, PSA 88.18, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: RGLZPTRZNQQHLC-AAQIKLIISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 2044 nM (pChEMBL 5.690000057220459)
Descriptors: MW 1076.27
Compound (SMILES): CC(C)C[C@@H](N)COc1ccc(-c2ccncc2)cc1
InChIKey: FRILLJZXUHFGBE-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-Xa tagged human AAK1 (30 to 330 residues) expresssed in bacteria using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 270.38, ALogP 3.5, HBA 3, HBD 1, PSA 48.14, QED 0.87
Compound (SMILES): CCN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCN(c5nccs5)CC4)c3c2)C1
InChIKey: APPKHNZHVPHJQF-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 558.78, ALogP 4.81, HBA 7, HBD 2, PSA 79.42, QED 0.3
Compound (SMILES): Cc1ccc(Cn2ccc3cnc(Nc4cnn(CCCCCC(=O)NO)c4)nc32)cc1
InChIKey: SOWKTDHHSVZMQB-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 > 100 nM (pChEMBL 7)
Descriptors: MW 433.52, ALogP 3.79, HBA 8, HBD 3, PSA 109.89, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(F)cc(F)c1
InChIKey: OXLTYAJJHQZIRQ-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 352.32, ALogP 1.34, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): CC(C)(CO)Nc1cccc(NC(=O)c2ccc(S(=O)(=O)NC3(C)COC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: WWPVSATXUVJCST-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.7, ALogP 3.57, HBA 7, HBD 4, PSA 120, QED 0.38
Compound (SMILES): O=C(C(O)c1cccc(N2CCNCC2)c1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIKey: CPMPCKGHJCXPSV-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 526.62, ALogP 0.74, HBA 8, HBD 2, PSA 111.65, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2
InChIKey: MESGGMWOOVVIGW-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.92, ALogP 4.04, HBA 8, HBD 2, PSA 101.1, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)C1
InChIKey: GODYJVJUBKYVOU-FIBWVYCGSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 663.85, ALogP 3.38, HBA 8, HBD 4, PSA 168.52, QED 0.23
Compound (SMILES): COC1C[C@H]2CC[C@@H](C1)N2c1ccc2c(c1)N(C(=O)C1CCN(CC(F)(F)F)CC1)Cc1cccnc1N2
InChIKey: BMDJNAPPGWIZBB-TYABSZSSSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 529.61, ALogP 5.09, HBA 6, HBD 1, PSA 60.94, QED 0.6
Compound (SMILES): c1cc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCCC3)cc2)ccc1OCCCCCCN1CCCC1
InChIKey: BUMRPMLPLBNQCZ-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity towards FOXM1 (unknown origin) measured by FRET assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 638.98, ALogP 10.01, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(OCC)cc3)c3c(N)ncnc32)CC1
InChIKey: LGOFWACRHDYVNB-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 = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 463.59, ALogP 2.97, HBA 8, HBD 1, PSA 102.4, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OCCOCCn2cc(COCC(COCc3cn(CCOCCO[C@@H]4O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)nn3)N3C=C(CN(Cc4cn(C(COCc5cn(CCOCCO[C@@H]6O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)nn5)COCc5cn(CCOCCO[C@@H]6O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]6OC(C)=O)nn5)nn4)C(=O)c4ccc(-c5cn(CCCCCCCCCCN=[N+]=[N-])nn5)cc4)NN3)nn2)O[C@@H](C)[C@H]1OC(C)=O
InChIKey: PVQXLYUJJUGELE-LYOLPOPCSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to recombinant Pseudomonas aeruginosa lecB expressed in Escherichia coli assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2447.55
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(NCCc6ccccc6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: RHTFKIWYIRKJRV-CEYYOHNYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 508.63, ALogP 4.13, HBA 8, HBD 4, PSA 122.11, QED 0.25
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: SCLLZBIBSFTLIN-INOGPEIASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): O=C(Nc1ccc2c(c1O)S(=O)(=O)CCC2)Nc1cccc(F)c1Cl
InChIKey: XCXQWNZJGLUIMB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.82, ALogP 3.55, HBA 4, HBD 3, PSA 95.5, QED 0.69
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(-c3nccs3)nn2)[C@H]1O
InChIKey: ZIZAELBWRIEOPV-QBWHYDRNSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 641.65, ALogP 1.45, HBA 15, HBD 3, PSA 162.69, QED 0.24
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C\c1cc2c([nH]1)CCCC2
InChIKey: GTHBLVVCPDXRRZ-NTEUORMPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 phosphorylation in VEGF-induced HUVEC cells pretreated measured after overnight incubation by immunoblotting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.22, ALogP 4.15, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): O=C(CCNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)Nc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: BGFOEUFOBZQIEL-MTJSOVHGSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibitory Activity Assay: Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 544.52, ALogP 3.15, HBA 6, HBD 4, PSA 137.98, QED 0.25
Compound (SMILES): CCCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: RJRFTIAUJCQDFV-UTGUJQJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.46, ALogP -1.74, HBA 8, HBD 5, PSA 174.2, QED 0.36
Compound (SMILES): C[C@H](Cc1nncn1C)c1ccnc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YJGCXURQSUGWTC-GFCCVEGCSA-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 401.39, ALogP 3.74, HBA 5, HBD 0, PSA 63.91, QED 0.67
Compound (SMILES): CC(CO)NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LDEIJBKHWZFPNZ-QXMXGUDHSA-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 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): CNc1ccc2ccc(OCc3cc(CO)cc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIKey: YHYBCSMFDJLAJA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.87, HBA 7, HBD 4, PSA 121.97, QED 0.33
Compound (SMILES): C[C@H](CC1CC1)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: LZFIGRXZJBVYMD-HJZHLRNFSA-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 519.69, ALogP 4.18, HBA 5, HBD 1, PSA 82.85, QED 0.6
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCOC(O)C1
InChIKey: RIANFOFBZWAIOB-FDTIFPJHSA-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 430.43, ALogP 3.92, HBA 3, HBD 2, PSA 65.56, QED 0.66
Compound (SMILES): C#CCNC(=O)/C=C/c1ccc(O)cc1
InChIKey: JQQNNROQIYRCMC-VMPITWQZSA-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 201.22, ALogP 1.15, HBA 2, HBD 2, PSA 49.33, QED 0.57
Compound (SMILES): Cc1ccc(Oc2ccc3n[nH]c(=O)n3n2)cc1
InChIKey: BKZSTWAYNSUDID-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 242.24, ALogP 1.52, HBA 5, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): O=C(c1cnc(NC2(c3cnccn3)COC2)nc1)N1CCC2(CCOCC2)C1
InChIKey: ULWCEJKZARPREP-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Enzyme Assay: The test inhibitors were solubilized in DMSO to a stock concentration of 30 mM. On the day of the assay, dose response plates were prepared by diluting the inhibitors in DMSO at compound concentration 200-fold the final in-assay concentration. Intermediate concentrations were prepared by diluting in DMSO in a four-fold series for a total of 11 data points.To prepare a working solution of human vanin-1, the enzyme was diluted to 33.3 pM in the assay buffer consisting of 50 mM Tris-HCl pH=8.0, 50 mM KCl, 0.005% Brij-35 and 1.6 mM cysteamine. To begin the assay 100 nL was transferred from the compound plate to the assay plate. Next, 15 μL of the vanin-1 working solution were transferred to the assay plate. The inhibitor and enzyme were incubated at room temperature for 30 minutes. The enzyme reaction was then initiated by the addition of 5 μL of 200 μM pantetheine 7-amino-4-trifluoromethylcoumarin prepared in assay buffer. The final concentrations in the assay were 25 pM human vanin-1 and 50 uM substrate. The final concentration of DMSO was 0.5%. The assay plates were incubated for 60 minutes and before they were read on a Perkin Elmer EnVision Model 2103 using a 405 nm excitation wavelength and a 510 nm emission wavelength for detection.
Measurement: IC50 = 0.349 nM (pChEMBL 9.460000038146973)
Descriptors: MW 396.45, ALogP 1.25, HBA 8, HBD 1, PSA 102.36, QED 0.82
Compound (SMILES): O=c1nc(N2CCCC2)c2ccc(Cl)cc2[nH]1
InChIKey: UKFFUYXPTSJXJC-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.7, ALogP 2.18, HBA 3, HBD 1, PSA 48.99, QED 0.84
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]1CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VNKGTZHAAMHYKK-HBLZZUKZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1984.32
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2Br)o1)C(=O)O
InChIKey: ZVEHQOPZXBHMNL-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.17, ALogP 1.85, HBA 4, HBD 3, PSA 105.56, QED 0.76
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: BLNLDJDXZFBRSF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 369.26, ALogP 5.42, HBA 4, HBD 1, PSA 61.6, QED 0.67
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)nc2c1COC2
InChIKey: PZADTVLGLXGRFU-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 546.65, ALogP 4.18, HBA 9, HBD 2, PSA 143.46, QED 0.42
Compound (SMILES): CN(c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)[C@@H]1CNC[C@@H]1F
InChIKey: ZLCHHRCFEXLMDB-YZUZCNPQSA-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 570.51, ALogP 4.72, HBA 6, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cccc(OCCN(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: CUZJQWWMSFSQQO-PIWOXJGESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 871.88, ALogP -1.87, HBA 14, HBD 8, PSA 300.8, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)CNC1=O
InChIKey: KULBLQGJDWZVDS-FHWLQOOXSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 4312 nM (pChEMBL 5.369999885559082)
Descriptors: MW 615.72, ALogP -0.98, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): O=C(Nc1ccnc(N2CC(F)(F)C2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: GWVRODSRQKPBMO-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 522.58, ALogP 2.3, HBA 8, HBD 3, PSA 127.76, QED 0.48
Compound (SMILES): O=C(NCC1(O)CCCC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: XOKNHAAKHOALMR-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 5.24, HBA 2, HBD 3, PSA 65.12, QED 0.47