lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: GMVRDOUMVQZOBC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 578.13, ALogP 5.34, HBA 4, HBD 2, PSA 91.5, QED 0.21
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(C)c5)c4F)nn3)cc12
InChIKey: AWNCDMZXFFDAEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 497.49, ALogP 3.6, HBA 8, HBD 2, PSA 127.68, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: QNUBHBFHEBBGHJ-VRILYXGDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 2480.88
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: WTBBQBQOQODKQU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.37, ALogP 2.43, HBA 5, HBD 2, PSA 98.65, QED 0.6
Compound (SMILES): BP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(B)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2O
InChIKey: REKGSTHKDVHBIB-FBFDAKJPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1 cells by IFN reporter gene assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 666.06
Compound (SMILES): Nc1nc2c(ncn2CC[S+]([O-])CCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+]
InChIKey: JXKGMTLLONIISQ-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using Prib-PP as substrate by Hanes-plot based method
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.28, ALogP -1.37, HBA 7, HBD 4, PSA 170.18, QED 0.37
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O
InChIKey: AXQAJAKTGAQSNG-MXGZSICKSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin 2 receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction relative to KCl-induced contraction
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1075.28
Compound (SMILES): Cc1nn2c(O)cc(C3CCN(C(=O)OC(C)(C)C)CC3)nc2c1-c1ccc(F)cc1
InChIKey: GGHNXVGKDAGOKZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells coexpressing M5 receptor assessed as reduction in TRPC4-mediated calcium influx by fluorescence method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.49, ALogP 4.66, HBA 6, HBD 1, PSA 79.96, QED 0.64
Compound (SMILES): O=C(NCc1ccncn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: RCVPXWSOKBCANY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): Cc1ccnc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1
InChIKey: XORHVEPGHBFPLP-DGHXPGOUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 471.5, ALogP 0.08, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: VUAVDEYXWUMLNC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): c1ccc(Cn2c(NCc3cccs3)nc3ccccc32)cc1
InChIKey: NYVZSYRGNGMPKL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QX29
Assay: Inhibition of mouse TRPC5 expressed in Flp-In-T-Rex-HEK293 cells assessed as reduction in rulizole-induced channel current by automated patch clamp method
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.43, ALogP 4.76, HBA 4, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2cccn2)c1
InChIKey: YJGVKIBCVOPDDD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.4, ALogP 1.94, HBA 5, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(-c2cnn3ccc(NCc4ccncc4)nc23)c1
InChIKey: KJOWMKUPLOFPOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant N-Terminal GST-tagged human RET V804M mutant (658 to end residues) incubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.41, ALogP 3.36, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: RLSSIMDTXVXYRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccccc3)n2)c(OC)cc1N1CCC(C(N)=O)CC1
InChIKey: FQQIBHZUSATOSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.5872 nM (pChEMBL 9.229999542236328)
Descriptors: MW 515.57, ALogP 3.31, HBA 8, HBD 4, PSA 151.57, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIKey: ULJYMNHMDLMTMC-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 346.18, ALogP 3.8, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1
InChIKey: JGFGIZPSKDFAQG-OBGWFSINSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 60 mins in presence of NMNAT1 measured at 5 mins interval for 30 mins by WST1 assay
Measurement: IC50 = 31.54 nM (pChEMBL 7.5)
Descriptors: MW 491.66, ALogP 5.38, HBA 4, HBD 2, PSA 88.16, QED 0.25
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O
InChIKey: GNTBQOIXPDGMJM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after 120 mins by scintillation counting method
Measurement: Ki = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 685.79, ALogP 0.09, HBA 11, HBD 7, PSA 230.05, QED 0.07
Compound (SMILES): COc1nn([C@H]2C[C@H](O)[C@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: DVTGWXRMBVVFAV-LYFYHCNISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 360.35, ALogP -1.71, HBA 11, HBD 3, PSA 177.7, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(=O)n(Cc3c(C)noc3C)c3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIKey: HEKRQMJLTJPSFB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated H4 K5,8,12,16Ac peptide binding to GST-tagged BRD4 bromodomain1 (unknown origin) measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 477.63, ALogP 5.94, HBA 7, HBD 0, PSA 70.15, QED 0.36
Compound (SMILES): C(=C(/Cn1ccnn1)c1ccccc1)\c1ccccc1
InChIKey: HRGDVJIJXNLPLL-LGMDPLHJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 261.33, ALogP 3.52, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@H](C)N)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: RKUKXSGMJKPRJO-YQYXAGEFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.57, ALogP 5.19, HBA 3, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCc3nc4ccccc4o3)c2)ncn1
InChIKey: MMDAAWIBDJZFIE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.39, ALogP 2.8, HBA 7, HBD 2, PSA 116.16, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: UYKRYTABMQHLSV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 492.5, ALogP 5.79, HBA 5, HBD 2, PSA 80.04, QED 0.37
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(F)cc1
InChIKey: CVJMUMOSXWYGMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 666.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.4, ALogP 2.11, HBA 5, HBD 1, PSA 102.06, QED 0.88
Compound (SMILES): CCCCN1CCC(c2nc3cncc4c3n2CCNC4=O)CC1
InChIKey: QYCLZIQHPGBRDE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.43, ALogP 2.15, HBA 5, HBD 1, PSA 63.05, QED 0.93
Compound (SMILES): COc1cc2c(cc1OCCCN1CCCC1)N=C(C1CCCCC1)CN=C2NC1CCN(C(C)C)CC1
InChIKey: CEYUGMZUIYBLTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human G9a using biotinylated-Histone H3 peptide (1 to 21 residues) after 30 mins in presence of SAM by AlphaLISA assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.77, ALogP 5.44, HBA 7, HBD 1, PSA 61.69, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PLWIEAZQJOJGFG-RHAXWAFOSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1882.08
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Br)cc4)cc3)c12
InChIKey: GFJXEPLYKXJYHL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR/ABL (unknown origin) measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 31610 nM (pChEMBL 4.5)
Descriptors: MW 478.35, ALogP 3.73, HBA 4, HBD 4, PSA 112.9, QED 0.32
Compound (SMILES): CC(C)NC(=O)c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: LJNQGVMPOMELDI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.37, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.77
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(Cl)cc3)cccc21
InChIKey: UQPXWVLDBXSRJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured over 15 mins by Amplex red reagent/horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 327.88, ALogP 4.84, HBA 2, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCCC(NCc2ccccc2)CC1
InChIKey: CDGFWVWZPIOXIK-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 282.41, ALogP 1.59, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChIKey: NPUGEEUFWHZEFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.37, ALogP 4.85, HBA 3, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CCC(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: UMCWGKIMDJUTMJ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.58, ALogP 2.97, HBA 10, HBD 2, PSA 122.23, QED 0.51
Compound (SMILES): CCOc1cccc(CNC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: GMIZJSJFNDLUOV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.4, ALogP 4.08, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): Nc1nonc1/C(=N/O)N[C@H]1Cc2ccccc21
InChIKey: OFIMOHDSAAYGBN-QMMMGPOBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 245.24, ALogP 0.67, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CC[C@@H]3C4=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC[C@@]3(C)C2)cc1
InChIKey: CBEULEJVNMYTRV-RRCRYUQGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 859.23, ALogP 8.77, HBA 7, HBD 3, PSA 133.24, QED 0.19
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XLCQCLZRXCTVSS-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 2843.49
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CN(C(=O)/C=C/CN(C)C)C4)cc3)C2)CC1
InChIKey: HYSJABPGNTVFHP-CEDHWSPUSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of fluorescent labeled tracer binding to Menin (unknown origin) after 1 hr by fluorescence polarization competitive binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 767.03, ALogP 4.1, HBA 9, HBD 1, PSA 105.74, QED 0.28
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WWNWSLZCQVQJTE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured after 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 40150 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.85, ALogP 2.81, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): C=CC(=O)NCCN(C)c1ccc(C(F)(F)F)c(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c1
InChIKey: FTOWJFUJOYDBBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 482.46, ALogP 3.49, HBA 4, HBD 3, PSA 94.3, QED 0.36
Compound (SMILES): CON(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)OC)c1
InChIKey: AQLMMTAPNXATMS-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.41, ALogP 3.57, HBA 7, HBD 0, PSA 94.61, QED 0.39
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)c1
InChIKey: NUHZHQQSDOJFDC-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H](C)C(=O)N4CCOCC4)ncnc3n2C)c1C
InChIKey: FCVYQXINZPUIGX-GFCCVEGCSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 1.21, HBA 9, HBD 1, PSA 102.99, QED 0.69
Compound (SMILES): Oc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MMNQEFJTQDLXSH-XSFVSMFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.4, ALogP 3.48, HBA 3, HBD 1, PSA 35.83, QED 0.88
Compound (SMILES): N#Cc1ccc(NCc2cc3cc(Cl)ccc3[nH]c2=O)c(=O)[nH]1
InChIKey: BJRNSMBACDBVMT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 45 mins by diaphorase/resazurin dye based assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.74, ALogP 2.35, HBA 4, HBD 3, PSA 101.54, QED 0.69
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): C=CC[C@@H]1CC2=C(O)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: LFXMVAUBHYFBOB-VJXKYITQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta3H]-androstenedione as substrate measured after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.48, ALogP 4.78, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)C)c1
InChIKey: LCPCXORRDYBCGA-OUKQBFOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate preincubated for 6 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 0, PSA 76.15, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JZCIDCSFPVXXFX-YBMMFZGSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2815.4
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@]2(F)Br)c(=O)[nH]1
InChIKey: UCXOXXCEFSNMCC-AEHJODJJSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.13, ALogP -0.99, HBA 8, HBD 4, PSA 139.28, QED 0.5
Compound (SMILES): Br.CN1CCOC(O)(c2ccc(-c3ccccc3)cc2)C1
InChIKey: FRDFCYIMRDEVKW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.34, ALogP 2.46, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCc3ccccc3)nc2N1C1CCCC1
InChIKey: FUNAYLLIFYNRND-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 884.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 568.72, ALogP 5.98, HBA 7, HBD 2, PSA 99.69, QED 0.33
Compound (SMILES): NCCCNC(=O)c1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1
InChIKey: NEFMYAUTOXJRLT-DEOSSOPVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Activity Assay: The MetAP-2 activity is determined by coupling enzymatic reactions. The tripeptide Met-Arg-Ser (MAS) is employed as substrate. The methionine liberated is firstly converted into Metox and H2O2 by L-aminooxidase (AAO). In the second step, the peroxidase (POD) with the aid of the H2O2 catalyses the oxidation of the leukodye dianisidine to dianisidineox, the increase of which is detected photometrically at 450 nm. MetAP-2 activity can be recorded continuously as kinetics. The reaction scheme illustrates that one mol of dianisidineox is formed per mol of methionene. The MetAP-2 enzyme activity can therefore be calculated directly as �� absorption per time unit. Qualification of the MetAP-2 activity (mol of Met/time unit) is possible with the aid of the dianisidineox extinction coefficient. The change in extinction per time unit is depicted graphically and a slope calculation is carried out in the visually linear region of the reaction.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 501.95, ALogP 1.82, HBA 5, HBD 5, PSA 140.55, QED 0.24
Compound (SMILES): C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)OC[C@@H]2C1
InChIKey: WVMYEIUNCJOMQJ-HNNXBMFYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound biotinylated human C-terminal Avi/His6-tagged KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by preventing recognition between KRAS G12C mutant and Ras binding domain of N-terminal Avi/GST-tagged Raf-1 (51 to 149 residues) preincubated for 4 hrs followed by SOS1 and GTPgammaS addition by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 459.94, ALogP 4.34, HBA 5, HBD 1, PSA 74.35, QED 0.45
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: WAYQJMZLTQEUPE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.97, ALogP 5.17, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIKey: PAKGLIDSBPIWCA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 515.54, ALogP 4.15, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1ccc(C2=NN(C3CN(c4ncnc5ccsc45)C3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: OTBLMOBBDWRQQX-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.57, ALogP 3.73, HBA 8, HBD 0, PSA 80.15, QED 0.52
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC3CCN(C(=O)c4ccccn4)CC3)c(O)cc2Br)C1=O
InChIKey: FXAZUCJPVHHWGH-JAIQZWGSSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 532.42, ALogP 4.15, HBA 7, HBD 1, PSA 100.04, QED 0.58
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4cccnc4)nc3)c(O)cc2Br)C1=O
InChIKey: RXURIBFHCOXIAA-SWNXQHNESA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(-c3cccc(Br)c3)c(C#N)c(N)n2)cc1
InChIKey: VRGKDTFQDYCZFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cells after 90 mins by radioligand binding assay
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 380.25, ALogP 4.64, HBA 4, HBD 1, PSA 71.93, QED 0.72
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GAJVRXZWMXIAIF-OALUTQOASA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human N-terminal His6-tagged LTC4S expressed in Pichia pastoris X33 using LTA4 methyl ester and glutathione as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 450.92, ALogP 5.35, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): Brc1ccc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)cc1
InChIKey: GRQYAAIPYMVWCZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.3, ALogP 4.07, HBA 4, HBD 1, PSA 49.74, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](S(=O)(=O)Cc2ccccc2)CN1C(=O)[C@@H](Cc1cccc(Cl)c1)Oc1cncc(Cl)c1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: HQXNYFUHEKKJFU-AIQXTLEGSA-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 = 0.876 nM (pChEMBL 9.0600004196167)
Descriptors: MW 821.65, ALogP 4.99, HBA 8, HBD 2, PSA 151.84, QED 0.16
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3F)cn(C)c(=O)c2[nH]1
InChIKey: CMCPHDRIQLBEGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 511.58, ALogP 4.32, HBA 6, HBD 2, PSA 110.26, QED 0.38
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cnc(C)cc1N1CCC(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: IGISUTVXBSWMMT-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 505.55, ALogP 3.11, HBA 8, HBD 1, PSA 106.42, QED 0.51
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ACDCYCJFOFUBMM-CMFWCFCVSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 2845.43
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: OPRGODKFTJAISW-FMQUCBEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): COc1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: PBIOEOSFIKEHDH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.38, ALogP 3.76, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: KHCMGMZHKZFVBB-KRWDZBQOSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.87, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC1NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O
InChIKey: XGSZBYDXXITCLF-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.87, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.7
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)NC(C)c3ccccc3)CC2)n1
InChIKey: FNHKUHMKWHDZML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 4.23, HBA 2, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): Cc1ccccc1OCC(=O)NCc1nn(C2CCCC2)c2c1COCC2
InChIKey: USLAXXHCQNDTJX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.47, ALogP 3.07, HBA 5, HBD 1, PSA 65.38, QED 0.85
Compound (SMILES): O=C(NCCCC[C@H]1CN=C(c2cccc(O)c2O)N1)c1c(O)cccc1F
InChIKey: VGEWCGWHXFQVHH-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.41, ALogP 2.26, HBA 6, HBD 5, PSA 114.18, QED 0.37
Compound (SMILES): COc1ccc2c(n1)CCN(C(C)=O)C2C(=O)Nc1ccc(OCc2ccccc2Cl)cc1
InChIKey: SBLXUTDYBJYLLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.94, ALogP 4.41, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): N#Cc1ccc(N2CCC(Nc3cc(Nc4cnccn4)ncc3C(N)=O)CC2)nc1
InChIKey: AHKJLHKIXKMIAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 415.46, ALogP 2.06, HBA 9, HBD 3, PSA 145.74, QED 0.55
Compound (SMILES): Cc1ccccc1CN1CC2(C1)CN(c1cn[nH]c(=O)c1Br)C2
InChIKey: FSOLWRXYFVHWJZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of rosiglitazone-activated human TRPC5 channel expressed in HEK293 cells assessed as reduction in Ca2+ current measured at +80 mV with holding potential of -60 mV by Q-patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.27, ALogP 2.16, HBA 4, HBD 1, PSA 52.23, QED 0.89
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1
InChIKey: BKOKCLRZABZCFB-FQEVSTJZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 561.51, ALogP 6.71, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
InChIKey: MKAMNFYJFXAVNX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCCC1
InChIKey: MDLOHBUHKYGWKW-UNWJUUMBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 947.24, ALogP 10.8, HBA 8, HBD 2, PSA 131.08, QED 0.13
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(O)ccc3n2c1
InChIKey: TXHVUPMCLAWYDM-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as induction of channel current at -90 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.41, ALogP 2.62, HBA 4, HBD 2, PSA 56.98, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1Cl
InChIKey: MNVVTDMXTCLNGL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1
InChIKey: SXIKJXXVQJVRAR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.39, HBA 3, HBD 2, PSA 58.56, QED 0.81
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
InChIKey: VQPATVKEPYGMKC-LNLFQRSKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Biological Assay: For exemplary compounds of the disclosure, Ki for inhibition of MALT1 was measured (Table E11). A concentration of 100 nM MALT1 was used for the assay.
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 555.45, ALogP 1.09, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O
InChIKey: QBHPTINYIVIEHY-OUBHCVMBSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of human sclerostin in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as sclerostin neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: EC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 2893.13
Compound (SMILES): CN(C)CCCNc1nc(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12
InChIKey: PWQCUQXKJUPYKG-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 429.34, ALogP 5.07, HBA 4, HBD 1, PSA 41.05, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2N)c1
InChIKey: SQFCRUKKOCFQTP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.56, ALogP 1.96, HBA 9, HBD 3, PSA 143.44, QED 0.26